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-4d7b43da/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223b_HuR-4d7b43da/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-4d7b43da/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223b_HuR-4d7b43da/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-4d7b43da/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223b_HuR-4d7b43da/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-4d7b43da/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223b_HuR-4d7b43da/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-4d7b43da/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223b_HuR-4d7b43da/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-4d7b43da/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223b_HuR-4d7b43da/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-4d7b43da/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223b_HuR-4d7b43da/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-4d7b43da/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223b_HuR-4d7b43da/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-4d7b43da/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223b_HuR-4d7b43da/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-4d7b43da/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223b_HuR-4d7b43da/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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -416.588425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.588425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.588425 (E_RNA) where: Base-Base interactions energy: -213.536 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.224 local terms energy: -202.828447 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -397.278414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.278414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.278414 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -125.481 Base-Backbone interact. energy: -0.430 local terms energy: -174.740988 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -13.144 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: 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -438.170579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.170579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.170579 (E_RNA) where: Base-Base interactions energy: -231.182 where: short stacking energy: -161.456 Base-Backbone interact. energy: -1.485 local terms energy: -205.504188 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -469.849890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.849890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.849890 (E_RNA) where: Base-Base interactions energy: -292.283 where: short stacking energy: -138.915 Base-Backbone interact. energy: 1.362 local terms energy: -178.929718 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -20.570 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -358.893692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.893692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.893692 (E_RNA) where: Base-Base interactions energy: -193.956 where: short stacking energy: -134.043 Base-Backbone interact. energy: -1.106 local terms energy: -163.831936 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -28.708 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: 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -486.599578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.599578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.599578 (E_RNA) where: Base-Base interactions energy: -270.283 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.841 local terms energy: -215.475896 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -40.303 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: 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -520.409275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.409275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.409275 (E_RNA) where: Base-Base interactions energy: -313.791 where: short stacking energy: -171.944 Base-Backbone interact. energy: -0.245 local terms energy: -206.372552 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -343.869201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.869201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.869201 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -118.908 Base-Backbone interact. energy: 2.265 local terms energy: -166.918146 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -14.426 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: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -346.833579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.833579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.833579 (E_RNA) where: Base-Base interactions energy: -186.709 where: short stacking energy: -116.020 Base-Backbone interact. energy: -1.843 local terms energy: -158.281797 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -12.664 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -326.282941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.282941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.282941 (E_RNA) where: Base-Base interactions energy: -153.968 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.850 local terms energy: -171.464569 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -20.621 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -314.320226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.320226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.320226 (E_RNA) where: Base-Base interactions energy: -169.344 where: short stacking energy: -101.335 Base-Backbone interact. energy: -1.257 local terms energy: -143.719448 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -502.937726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.937726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937726 (E_RNA) where: Base-Base interactions energy: -295.479 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.414 local terms energy: -207.044547 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -590.089739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089739 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -185.132 Base-Backbone interact. energy: -1.319 local terms energy: -204.085272 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -432.164466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.164466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.164466 (E_RNA) where: Base-Base interactions energy: -241.464 where: short stacking energy: -116.096 Base-Backbone interact. energy: -2.501 local terms energy: -188.199595 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -422.039466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.039466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.039466 (E_RNA) where: Base-Base interactions energy: -242.670 where: short stacking energy: -144.612 Base-Backbone interact. energy: -2.551 local terms energy: -176.818350 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -34.013 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -344.544078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.544078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.544078 (E_RNA) where: Base-Base interactions energy: -205.897 where: short stacking energy: -115.354 Base-Backbone interact. energy: 1.838 local terms energy: -140.485015 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -17.202 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: 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: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -307.822608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.822608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.822608 (E_RNA) where: Base-Base interactions energy: -171.138 where: short stacking energy: -104.278 Base-Backbone interact. energy: 2.355 local terms energy: -139.039988 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -13.412 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: 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: -638.823005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.823005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.823005 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -186.300 Base-Backbone interact. energy: -1.934 local terms energy: -236.633071 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -521.170034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.170034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.170034 (E_RNA) where: Base-Base interactions energy: -313.286 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.879 local terms energy: -207.005978 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -42.046 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -460.625723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.625723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.625723 (E_RNA) where: Base-Base interactions energy: -268.383 where: short stacking energy: -148.482 Base-Backbone interact. energy: 0.083 local terms energy: -192.325244 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -37.576 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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -427.435778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.435778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.435778 (E_RNA) where: Base-Base interactions energy: -245.854 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.915 local terms energy: -180.666720 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -31.264 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -484.100144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.100144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.100144 (E_RNA) where: Base-Base interactions energy: -289.550 where: short stacking energy: -142.189 Base-Backbone interact. energy: -1.538 local terms energy: -193.012835 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -329.506479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.506479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.506479 (E_RNA) where: Base-Base interactions energy: -163.141 where: short stacking energy: -110.134 Base-Backbone interact. energy: 0.016 local terms energy: -166.381458 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -339.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.471950 (E_RNA) where: Base-Base interactions energy: -182.913 where: short stacking energy: -104.876 Base-Backbone interact. energy: -2.044 local terms energy: -154.514911 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -292.020079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.020079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.020079 (E_RNA) where: Base-Base interactions energy: -148.003 where: short stacking energy: -90.254 Base-Backbone interact. energy: -1.478 local terms energy: -142.539354 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -651.493537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.493537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.493537 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -214.653 Base-Backbone interact. energy: -0.621 local terms energy: -238.070821 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -528.342197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.342197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.342197 (E_RNA) where: Base-Base interactions energy: -322.972 where: short stacking energy: -180.234 Base-Backbone interact. energy: -0.837 local terms energy: -204.533436 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -479.333512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.333512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.333512 (E_RNA) where: Base-Base interactions energy: -292.606 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.976 local terms energy: -185.751642 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -508.438546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.438546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.438546 (E_RNA) where: Base-Base interactions energy: -313.420 where: short stacking energy: -166.318 Base-Backbone interact. energy: -1.821 local terms energy: -193.197234 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -33.143 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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -412.691515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.691515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.691515 (E_RNA) where: Base-Base interactions energy: -231.751 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.244 local terms energy: -180.696527 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -378.823101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.823101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.823101 (E_RNA) where: Base-Base interactions energy: -211.451 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.087 local terms energy: -167.285258 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -27.567 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: 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -325.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.492094 (E_RNA) where: Base-Base interactions energy: -167.202 where: short stacking energy: -94.329 Base-Backbone interact. energy: 0.038 local terms energy: -158.327710 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -18.903 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -275.842092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.842092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.842092 (E_RNA) where: Base-Base interactions energy: -128.292 where: short stacking energy: -81.325 Base-Backbone interact. energy: -1.646 local terms energy: -145.903837 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -662.924548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.924548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.924548 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -209.932 Base-Backbone interact. energy: -0.932 local terms energy: -236.012307 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -65.074 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -557.025531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.025531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025531 (E_RNA) where: Base-Base interactions energy: -346.786 where: short stacking energy: -171.420 Base-Backbone interact. energy: -2.696 local terms energy: -207.542966 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -32.740 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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -511.877574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.877574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877574 (E_RNA) where: Base-Base interactions energy: -319.923 where: short stacking energy: -166.651 Base-Backbone interact. energy: -1.994 local terms energy: -189.959827 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -27.071 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -447.645392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.645392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.645392 (E_RNA) where: Base-Base interactions energy: -258.240 where: short stacking energy: -151.101 Base-Backbone interact. energy: -1.753 local terms energy: -187.652397 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -32.400 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -432.625546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.625546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.625546 (E_RNA) where: Base-Base interactions energy: -229.609 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.380 local terms energy: -202.636770 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -34.456 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: 10 Temperature: 1.150000 Total energy: -365.042725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.042725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.042725 (E_RNA) where: Base-Base interactions energy: -209.325 where: short stacking energy: -123.961 Base-Backbone interact. energy: -1.254 local terms energy: -154.463370 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -21.340 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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -372.384184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.384184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.384184 (E_RNA) where: Base-Base interactions energy: -201.245 where: short stacking energy: -126.967 Base-Backbone interact. energy: 0.321 local terms energy: -171.459857 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -24.866 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: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -319.628830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.628830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.628830 (E_RNA) where: Base-Base interactions energy: -168.670 where: short stacking energy: -107.360 Base-Backbone interact. energy: 3.284 local terms energy: -154.242830 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -15.165 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -275.643264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.643264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.643264 (E_RNA) where: Base-Base interactions energy: -133.454 where: short stacking energy: -92.374 Base-Backbone interact. energy: 0.836 local terms energy: -143.024807 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -2.867 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: 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -655.649676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.649676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.649676 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -198.773 Base-Backbone interact. energy: -2.843 local terms energy: -229.940214 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -55.298 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: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -578.458198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458198 (E_RNA) where: Base-Base interactions energy: -359.201 where: short stacking energy: -179.337 Base-Backbone interact. energy: -1.484 local terms energy: -217.773049 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -501.578554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.578554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578554 (E_RNA) where: Base-Base interactions energy: -304.020 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.800 local terms energy: -196.758000 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -472.924622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.924622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.924622 (E_RNA) where: Base-Base interactions energy: -271.188 where: short stacking energy: -162.563 Base-Backbone interact. energy: 1.314 local terms energy: -203.051267 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -45.654 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: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -463.258480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.258480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.258480 (E_RNA) where: Base-Base interactions energy: -278.971 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.628 local terms energy: -183.659926 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -29.205 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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -378.954344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.954344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.954344 (E_RNA) where: Base-Base interactions energy: -204.164 where: short stacking energy: -112.988 Base-Backbone interact. energy: 0.530 local terms energy: -175.320455 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -26.261 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: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -424.968673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.968673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.968673 (E_RNA) where: Base-Base interactions energy: -260.051 where: short stacking energy: -135.969 Base-Backbone interact. energy: 2.544 local terms energy: -167.461699 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -28.872 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: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -303.355571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.355571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.355571 (E_RNA) where: Base-Base interactions energy: -160.028 where: short stacking energy: -89.950 Base-Backbone interact. energy: -0.407 local terms energy: -142.920595 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -6.601 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: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -264.458598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.458598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.458598 (E_RNA) where: Base-Base interactions energy: -122.977 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.054 local terms energy: -141.427054 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -661.338353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.338353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.338353 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -211.754 Base-Backbone interact. energy: 0.667 local terms energy: -235.576669 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -562.852982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.852982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.852982 (E_RNA) where: Base-Base interactions energy: -352.957 where: short stacking energy: -191.590 Base-Backbone interact. energy: -0.598 local terms energy: -209.297773 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -560.960417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.960417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.960417 (E_RNA) where: Base-Base interactions energy: -348.344 where: short stacking energy: -201.192 Base-Backbone interact. energy: -0.376 local terms energy: -212.239625 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -53.942 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -461.301706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.301706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301706 (E_RNA) where: Base-Base interactions energy: -250.536 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.857 local terms energy: -209.908473 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -33.526 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -412.184563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.184563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.184563 (E_RNA) where: Base-Base interactions energy: -229.521 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.244 local terms energy: -182.420276 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -440.581754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.581754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.581754 (E_RNA) where: Base-Base interactions energy: -269.190 where: short stacking energy: -144.839 Base-Backbone interact. energy: -1.064 local terms energy: -170.327563 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -415.636110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.636110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.636110 (E_RNA) where: Base-Base interactions energy: -229.428 where: short stacking energy: -133.572 Base-Backbone interact. energy: -0.838 local terms energy: -185.369995 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -29.874 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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -292.005302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.005302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.005302 (E_RNA) where: Base-Base interactions energy: -123.057 where: short stacking energy: -81.579 Base-Backbone interact. energy: -0.423 local terms energy: -168.524448 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -286.828385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.828385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.828385 (E_RNA) where: Base-Base interactions energy: -138.495 where: short stacking energy: -69.862 Base-Backbone interact. energy: -2.018 local terms energy: -146.314841 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -684.388540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.388540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.388540 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -207.472 Base-Backbone interact. energy: -1.653 local terms energy: -241.598707 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -568.733019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.733019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733019 (E_RNA) where: Base-Base interactions energy: -350.911 where: short stacking energy: -183.613 Base-Backbone interact. energy: -1.056 local terms energy: -216.766499 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -49.241 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -518.297791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.297791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.297791 (E_RNA) where: Base-Base interactions energy: -302.154 where: short stacking energy: -189.041 Base-Backbone interact. energy: -1.064 local terms energy: -215.079332 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -48.955 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -484.112741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.112741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.112741 (E_RNA) where: Base-Base interactions energy: -298.724 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.591 local terms energy: -184.797328 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -35.419 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -426.948611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.948611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.948611 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.668 local terms energy: -184.098856 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -32.399 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: 13 Temperature: 1.150000 Total energy: -437.473055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.473055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.473055 (E_RNA) where: Base-Base interactions energy: -251.173 where: short stacking energy: -138.140 Base-Backbone interact. energy: -0.626 local terms energy: -185.674548 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -365.808901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.808901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.808901 (E_RNA) where: Base-Base interactions energy: -207.575 where: short stacking energy: -117.045 Base-Backbone interact. energy: -2.263 local terms energy: -155.971106 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -15.610 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: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -282.050464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.050464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.050464 (E_RNA) where: Base-Base interactions energy: -138.466 where: short stacking energy: -101.334 Base-Backbone interact. energy: 4.707 local terms energy: -148.291854 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -14.274 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: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -285.537901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.537901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.537901 (E_RNA) where: Base-Base interactions energy: -136.291 where: short stacking energy: -73.402 Base-Backbone interact. energy: -1.902 local terms energy: -147.344659 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -698.031777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.031777 (E_RNA) where: Base-Base interactions energy: -470.515 where: short stacking energy: -204.645 Base-Backbone interact. energy: -1.879 local terms energy: -225.637688 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -60.887 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: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -534.381917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381917 (E_RNA) where: Base-Base interactions energy: -325.861 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.899 local terms energy: -207.622198 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -543.333002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.333002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.333002 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -176.784 Base-Backbone interact. energy: 0.473 local terms energy: -209.650757 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -526.743019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.743019 (E_RNA) where: Base-Base interactions energy: -311.460 where: short stacking energy: -180.341 Base-Backbone interact. energy: -0.728 local terms energy: -214.554589 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -51.409 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -488.916740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.916740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916740 (E_RNA) where: Base-Base interactions energy: -290.483 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.875 local terms energy: -197.559218 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -34.694 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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -355.356117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.356117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.356117 (E_RNA) where: Base-Base interactions energy: -192.555 where: short stacking energy: -110.359 Base-Backbone interact. energy: -1.002 local terms energy: -161.799235 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -371.583756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.583756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.583756 (E_RNA) where: Base-Base interactions energy: -227.009 where: short stacking energy: -113.985 Base-Backbone interact. energy: 3.848 local terms energy: -148.422784 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -19.745 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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -285.200208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.200208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.200208 (E_RNA) where: Base-Base interactions energy: -143.133 where: short stacking energy: -103.269 Base-Backbone interact. energy: -0.654 local terms energy: -141.412890 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -14.074 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: 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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -274.544243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.544243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.544243 (E_RNA) where: Base-Base interactions energy: -126.186 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.879 local terms energy: -147.479342 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -0.758 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -693.682906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.682906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.682906 (E_RNA) where: Base-Base interactions energy: -456.386 where: short stacking energy: -213.155 Base-Backbone interact. energy: -2.185 local terms energy: -235.111649 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -62.011 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: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -560.308176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308176 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -175.973 Base-Backbone interact. energy: -2.207 local terms energy: -209.948087 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -35.223 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -530.059336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.059336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.059336 (E_RNA) where: Base-Base interactions energy: -334.360 where: short stacking energy: -171.696 Base-Backbone interact. energy: 0.870 local terms energy: -196.569269 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -531.166702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.166702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.166702 (E_RNA) where: Base-Base interactions energy: -317.818 where: short stacking energy: -174.271 Base-Backbone interact. energy: -1.815 local terms energy: -211.534212 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -44.280 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: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -456.573185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.573185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.573185 (E_RNA) where: Base-Base interactions energy: -275.981 where: short stacking energy: -147.266 Base-Backbone interact. energy: -1.131 local terms energy: -179.461358 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -400.435623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.435623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.435623 (E_RNA) where: Base-Base interactions energy: -222.439 where: short stacking energy: -123.269 Base-Backbone interact. energy: -1.334 local terms energy: -176.662976 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -27.924 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -308.930473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.930473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.930473 (E_RNA) where: Base-Base interactions energy: -161.401 where: short stacking energy: -95.557 Base-Backbone interact. energy: -1.241 local terms energy: -146.288301 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -8.394 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: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -306.103498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.103498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.103498 (E_RNA) where: Base-Base interactions energy: -167.945 where: short stacking energy: -100.025 Base-Backbone interact. energy: -0.668 local terms energy: -137.490944 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -267.899857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.899857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.899857 (E_RNA) where: Base-Base interactions energy: -150.215 where: short stacking energy: -86.030 Base-Backbone interact. energy: -1.163 local terms energy: -116.521976 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: 1.300 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -699.957632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.957632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.957632 (E_RNA) where: Base-Base interactions energy: -462.931 where: short stacking energy: -209.228 Base-Backbone interact. energy: -0.774 local terms energy: -236.253138 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -57.355 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: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -573.064890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.064890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064890 (E_RNA) where: Base-Base interactions energy: -353.698 where: short stacking energy: -192.075 Base-Backbone interact. energy: -1.299 local terms energy: -218.067549 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -543.914100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.914100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.914100 (E_RNA) where: Base-Base interactions energy: -341.990 where: short stacking energy: -177.273 Base-Backbone interact. energy: -0.690 local terms energy: -201.233773 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -54.559 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -560.103316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.103316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103316 (E_RNA) where: Base-Base interactions energy: -356.306 where: short stacking energy: -190.370 Base-Backbone interact. energy: -0.764 local terms energy: -203.033493 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -45.170 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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -507.787253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.787253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787253 (E_RNA) where: Base-Base interactions energy: -314.895 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.810 local terms energy: -192.081408 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -38.382 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: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -423.033657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.033657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.033657 (E_RNA) where: Base-Base interactions energy: -258.441 where: short stacking energy: -114.642 Base-Backbone interact. energy: 1.315 local terms energy: -165.907931 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -14.874 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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -329.435660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.435660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.435660 (E_RNA) where: Base-Base interactions energy: -170.132 where: short stacking energy: -113.153 Base-Backbone interact. energy: 3.479 local terms energy: -162.783071 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -272.309303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.309303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.309303 (E_RNA) where: Base-Base interactions energy: -135.109 where: short stacking energy: -71.109 Base-Backbone interact. energy: 3.242 local terms energy: -140.442874 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -301.907447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.907447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.907447 (E_RNA) where: Base-Base interactions energy: -161.930 where: short stacking energy: -89.553 Base-Backbone interact. energy: -1.398 local terms energy: -138.579666 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -10.326 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: 16 Temperature: 1.350000 Total energy: -206.676198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.676198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.676198 (E_RNA) where: Base-Base interactions energy: -78.163 where: short stacking energy: -76.097 Base-Backbone interact. energy: -0.344 local terms energy: -128.168691 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -8.654 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -716.016483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.016483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.016483 (E_RNA) where: Base-Base interactions energy: -480.115 where: short stacking energy: -211.532 Base-Backbone interact. energy: -0.208 local terms energy: -235.693927 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -56.207 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: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -607.155048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.155048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.155048 (E_RNA) where: Base-Base interactions energy: -393.984 where: short stacking energy: -203.981 Base-Backbone interact. energy: -3.435 local terms energy: -209.736065 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -29.666 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -588.980269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980269 (E_RNA) where: Base-Base interactions energy: -360.734 where: short stacking energy: -205.825 Base-Backbone interact. energy: -1.525 local terms energy: -226.720648 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -52.799 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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -520.403198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.403198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.403198 (E_RNA) where: Base-Base interactions energy: -316.915 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.494 local terms energy: -202.994188 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -39.512 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -556.700909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.700909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.700909 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -185.304 Base-Backbone interact. energy: -3.327 local terms energy: -211.095548 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -50.488 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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -390.747031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.747031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.747031 (E_RNA) where: Base-Base interactions energy: -218.881 where: short stacking energy: -125.720 Base-Backbone interact. energy: -1.038 local terms energy: -170.827762 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -363.223950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.223950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.223950 (E_RNA) where: Base-Base interactions energy: -208.109 where: short stacking energy: -118.426 Base-Backbone interact. energy: -0.560 local terms energy: -154.555211 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -14.418 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: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -336.092602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.092602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.092602 (E_RNA) where: Base-Base interactions energy: -169.316 where: short stacking energy: -99.093 Base-Backbone interact. energy: 1.049 local terms energy: -167.825532 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -13.732 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: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -285.728107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.728107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.728107 (E_RNA) where: Base-Base interactions energy: -141.284 where: short stacking energy: -90.011 Base-Backbone interact. energy: -1.239 local terms energy: -143.205860 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -27.278 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -208.601232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.601232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.601232 (E_RNA) where: Base-Base interactions energy: -86.738 where: short stacking energy: -64.338 Base-Backbone interact. energy: -1.514 local terms energy: -120.349097 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: 6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -706.005812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.005812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.005812 (E_RNA) where: Base-Base interactions energy: -481.125 where: short stacking energy: -217.495 Base-Backbone interact. energy: -0.701 local terms energy: -224.179280 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -56.299 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -604.041732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041732 (E_RNA) where: Base-Base interactions energy: -384.407 where: short stacking energy: -198.246 Base-Backbone interact. energy: -2.744 local terms energy: -216.890908 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -49.648 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -582.603769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.603769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603769 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -177.309 Base-Backbone interact. energy: -1.915 local terms energy: -218.416306 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -36.637 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: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -513.186654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.186654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.186654 (E_RNA) where: Base-Base interactions energy: -312.949 where: short stacking energy: -155.488 Base-Backbone interact. energy: -2.439 local terms energy: -197.798942 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -524.103210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.103210 (E_RNA) where: Base-Base interactions energy: -319.255 where: short stacking energy: -160.245 Base-Backbone interact. energy: 0.211 local terms energy: -205.059758 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -43.662 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: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -373.851862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.851862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.851862 (E_RNA) where: Base-Base interactions energy: -217.338 where: short stacking energy: -94.698 Base-Backbone interact. energy: -0.004 local terms energy: -156.510252 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -341.507061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.507061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.507061 (E_RNA) where: Base-Base interactions energy: -178.889 where: short stacking energy: -96.887 Base-Backbone interact. energy: -0.557 local terms energy: -162.061013 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -332.929529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.929529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.929529 (E_RNA) where: Base-Base interactions energy: -186.425 where: short stacking energy: -94.819 Base-Backbone interact. energy: 1.373 local terms energy: -147.877429 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -15.717 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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -269.309363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.309363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.309363 (E_RNA) where: Base-Base interactions energy: -125.820 where: short stacking energy: -79.365 Base-Backbone interact. energy: -0.787 local terms energy: -142.702231 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -12.767 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: 18 Temperature: 1.350000 Total energy: -187.632640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.632640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.632640 (E_RNA) where: Base-Base interactions energy: -58.862 where: short stacking energy: -44.635 Base-Backbone interact. energy: 1.954 local terms energy: -130.723988 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: 6.378 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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -709.423466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.423466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.423466 (E_RNA) where: Base-Base interactions energy: -486.384 where: short stacking energy: -219.945 Base-Backbone interact. energy: 0.157 local terms energy: -223.195842 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -593.166674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.166674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166674 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -181.122 Base-Backbone interact. energy: -3.827 local terms energy: -180.836976 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -561.763549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763549 (E_RNA) where: Base-Base interactions energy: -348.170 where: short stacking energy: -181.152 Base-Backbone interact. energy: -0.690 local terms energy: -212.903814 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -45.053 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: 19 Temperature: 1.050000 Total energy: -546.187994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.187994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187994 (E_RNA) where: Base-Base interactions energy: -335.910 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.643 local terms energy: -209.634596 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -44.267 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: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -491.813697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.813697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.813697 (E_RNA) where: Base-Base interactions energy: -306.278 where: short stacking energy: -182.155 Base-Backbone interact. energy: -3.265 local terms energy: -182.270759 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -40.778 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: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -414.230057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.230057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.230057 (E_RNA) where: Base-Base interactions energy: -240.376 where: short stacking energy: -126.470 Base-Backbone interact. energy: -3.828 local terms energy: -170.026845 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -17.150 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: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -335.770000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.770000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.770000 (E_RNA) where: Base-Base interactions energy: -173.783 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.462 local terms energy: -161.525004 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -297.404163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.404163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.404163 (E_RNA) where: Base-Base interactions energy: -160.020 where: short stacking energy: -90.561 Base-Backbone interact. energy: -1.219 local terms energy: -136.165546 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: 2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -309.248737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.248737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.248737 (E_RNA) where: Base-Base interactions energy: -151.936 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.839 local terms energy: -156.474429 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -14.900 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -230.984848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.984848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.984848 (E_RNA) where: Base-Base interactions energy: -101.860 where: short stacking energy: -69.931 Base-Backbone interact. energy: -0.836 local terms energy: -128.288852 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -4.869 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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -703.629418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.629418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.629418 (E_RNA) where: Base-Base interactions energy: -469.785 where: short stacking energy: -216.888 Base-Backbone interact. energy: -2.161 local terms energy: -231.683904 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -61.205 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -627.770228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.770228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.770228 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -198.007 Base-Backbone interact. energy: -2.124 local terms energy: -203.535490 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -44.029 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: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -585.771106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.771106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771106 (E_RNA) where: Base-Base interactions energy: -363.728 where: short stacking energy: -193.485 Base-Backbone interact. energy: -0.830 local terms energy: -221.213952 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -57.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -546.380300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380300 (E_RNA) where: Base-Base interactions energy: -340.562 where: short stacking energy: -166.799 Base-Backbone interact. energy: -1.858 local terms energy: -203.959998 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -46.375 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -496.352230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.352230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.352230 (E_RNA) where: Base-Base interactions energy: -301.575 where: short stacking energy: -166.876 Base-Backbone interact. energy: -1.234 local terms energy: -193.544100 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.286 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: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -377.908311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.908311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.908311 (E_RNA) where: Base-Base interactions energy: -228.287 where: short stacking energy: -111.569 Base-Backbone interact. energy: 1.101 local terms energy: -150.722418 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -14.043 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -357.694944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.694944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.694944 (E_RNA) where: Base-Base interactions energy: -181.045 where: short stacking energy: -112.048 Base-Backbone interact. energy: -0.996 local terms energy: -175.654058 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -279.099547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.099547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.099547 (E_RNA) where: Base-Base interactions energy: -140.433 where: short stacking energy: -94.346 Base-Backbone interact. energy: 2.013 local terms energy: -140.679291 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -2.467 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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -227.014759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.014759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.014759 (E_RNA) where: Base-Base interactions energy: -80.686 where: short stacking energy: -78.935 Base-Backbone interact. energy: 0.726 local terms energy: -147.055582 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -204.817329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.817329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.817329 (E_RNA) where: Base-Base interactions energy: -73.546 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.869 local terms energy: -130.402062 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -707.490556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.490556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.490556 (E_RNA) where: Base-Base interactions energy: -475.389 where: short stacking energy: -229.000 Base-Backbone interact. energy: -1.094 local terms energy: -231.008205 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -62.092 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -617.809227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.809227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.809227 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -206.061 Base-Backbone interact. energy: -0.436 local terms energy: -226.871031 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -54.552 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -621.518562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.518562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.518562 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -182.829 Base-Backbone interact. energy: -2.164 local terms energy: -197.187168 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -553.766263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.766263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.766263 (E_RNA) where: Base-Base interactions energy: -357.248 where: short stacking energy: -181.616 Base-Backbone interact. energy: 0.830 local terms energy: -197.348234 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.555 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -484.917479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.917479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.917479 (E_RNA) where: Base-Base interactions energy: -294.186 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.161 local terms energy: -190.569920 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -35.048 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -420.342455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.342455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.342455 (E_RNA) where: Base-Base interactions energy: -254.765 where: short stacking energy: -124.357 Base-Backbone interact. energy: 0.991 local terms energy: -166.568619 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -21.027 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -359.043962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.043962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.043962 (E_RNA) where: Base-Base interactions energy: -200.682 where: short stacking energy: -115.195 Base-Backbone interact. energy: -1.884 local terms energy: -156.478480 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -20.043 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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -246.839248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.839248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.839248 (E_RNA) where: Base-Base interactions energy: -104.956 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.868 local terms energy: -141.014970 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -4.812 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: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -326.873353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.873353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.873353 (E_RNA) where: Base-Base interactions energy: -173.116 where: short stacking energy: -106.195 Base-Backbone interact. energy: -1.291 local terms energy: -152.465804 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -216.926261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.926261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.926261 (E_RNA) where: Base-Base interactions energy: -88.493 where: short stacking energy: -87.567 Base-Backbone interact. energy: 1.532 local terms energy: -129.965274 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -20.810 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: 22 Temperature: 0.900000 Total energy: -705.617381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.617381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.617381 (E_RNA) where: Base-Base interactions energy: -469.166 where: short stacking energy: -218.716 Base-Backbone interact. energy: -1.188 local terms energy: -235.264041 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -601.222933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.222933 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -189.963 Base-Backbone interact. energy: -0.687 local terms energy: -233.144597 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -52.960 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: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -609.269399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269399 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -184.786 Base-Backbone interact. energy: -1.386 local terms energy: -197.143126 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -47.214 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: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -584.034592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.034592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.034592 (E_RNA) where: Base-Base interactions energy: -373.594 where: short stacking energy: -191.916 Base-Backbone interact. energy: -2.401 local terms energy: -208.039301 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -467.505862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.505862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.505862 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -131.465 Base-Backbone interact. energy: -0.692 local terms energy: -211.157339 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -37.239 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: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -461.757615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.757615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.757615 (E_RNA) where: Base-Base interactions energy: -292.713 where: short stacking energy: -142.593 Base-Backbone interact. energy: -1.828 local terms energy: -167.216233 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -24.175 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: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -345.750826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.750826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.750826 (E_RNA) where: Base-Base interactions energy: -191.496 where: short stacking energy: -124.451 Base-Backbone interact. energy: -1.782 local terms energy: -152.472647 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -17.190 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -235.364127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.364127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.364127 (E_RNA) where: Base-Base interactions energy: -90.189 where: short stacking energy: -71.835 Base-Backbone interact. energy: 0.934 local terms energy: -146.109075 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -29.626 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -301.379810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.379810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.379810 (E_RNA) where: Base-Base interactions energy: -162.385 where: short stacking energy: -112.719 Base-Backbone interact. energy: 1.233 local terms energy: -140.227190 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -20.121 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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -200.787912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.787912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.787912 (E_RNA) where: Base-Base interactions energy: -74.138 where: short stacking energy: -50.652 Base-Backbone interact. energy: -0.937 local terms energy: -125.713293 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -724.912046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.912046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.912046 (E_RNA) where: Base-Base interactions energy: -475.169 where: short stacking energy: -223.140 Base-Backbone interact. energy: -0.075 local terms energy: -249.667625 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -627.159984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.159984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.159984 (E_RNA) where: Base-Base interactions energy: -399.697 where: short stacking energy: -209.956 Base-Backbone interact. energy: -1.966 local terms energy: -225.496899 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -623.260760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.260760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.260760 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -192.576 Base-Backbone interact. energy: 0.959 local terms energy: -214.295284 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -44.970 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -584.620309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620309 (E_RNA) where: Base-Base interactions energy: -364.132 where: short stacking energy: -188.677 Base-Backbone interact. energy: -1.395 local terms energy: -219.093755 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -30.715 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: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -480.795440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.795440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.795440 (E_RNA) where: Base-Base interactions energy: -283.792 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.533 local terms energy: -196.470626 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -441.657166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.657166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.657166 (E_RNA) where: Base-Base interactions energy: -269.484 where: short stacking energy: -141.144 Base-Backbone interact. energy: -1.714 local terms energy: -170.458878 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -33.280 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: 23 Temperature: 1.200000 Total energy: -343.125177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.125177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.125177 (E_RNA) where: Base-Base interactions energy: -179.893 where: short stacking energy: -123.452 Base-Backbone interact. energy: 0.180 local terms energy: -163.412840 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -27.197 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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -322.124916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.124916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.124916 (E_RNA) where: Base-Base interactions energy: -160.337 where: short stacking energy: -88.419 Base-Backbone interact. energy: -0.760 local terms energy: -161.028236 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -25.113 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -238.821099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.821099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.821099 (E_RNA) where: Base-Base interactions energy: -101.051 where: short stacking energy: -82.889 Base-Backbone interact. energy: 0.639 local terms energy: -138.408757 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -1.832 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -194.926691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.926691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.926691 (E_RNA) where: Base-Base interactions energy: -71.878 where: short stacking energy: -66.513 Base-Backbone interact. energy: -0.856 local terms energy: -122.192625 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -702.460179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.460179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.460179 (E_RNA) where: Base-Base interactions energy: -469.042 where: short stacking energy: -223.274 Base-Backbone interact. energy: -0.614 local terms energy: -232.804351 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -61.193 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -618.895683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.895683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.895683 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -208.971 Base-Backbone interact. energy: -0.807 local terms energy: -225.387245 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -57.604 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -607.148261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.148261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.148261 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -186.648 Base-Backbone interact. energy: -0.366 local terms energy: -197.583436 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -31.089 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: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -544.892049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.892049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.892049 (E_RNA) where: Base-Base interactions energy: -344.543 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.259 local terms energy: -200.090094 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -46.595 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: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -453.304902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.304902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.304902 (E_RNA) where: Base-Base interactions energy: -277.883 where: short stacking energy: -139.364 Base-Backbone interact. energy: -1.055 local terms energy: -174.366356 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -29.719 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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -455.730004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.730004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.730004 (E_RNA) where: Base-Base interactions energy: -259.400 where: short stacking energy: -142.682 Base-Backbone interact. energy: -1.339 local terms energy: -194.991155 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -30.656 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -346.793496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.793496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.793496 (E_RNA) where: Base-Base interactions energy: -187.344 where: short stacking energy: -98.042 Base-Backbone interact. energy: 0.295 local terms energy: -159.744891 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -291.480427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.480427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.480427 (E_RNA) where: Base-Base interactions energy: -150.320 where: short stacking energy: -112.379 Base-Backbone interact. energy: 0.373 local terms energy: -141.533611 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -221.810612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.810612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.810612 (E_RNA) where: Base-Base interactions energy: -78.452 where: short stacking energy: -72.970 Base-Backbone interact. energy: -1.223 local terms energy: -142.135150 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -206.161286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.161286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.161286 (E_RNA) where: Base-Base interactions energy: -77.932 where: short stacking energy: -73.981 Base-Backbone interact. energy: -0.112 local terms energy: -128.117261 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -1.317 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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -710.069539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.069539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.069539 (E_RNA) where: Base-Base interactions energy: -468.248 where: short stacking energy: -207.048 Base-Backbone interact. energy: -0.916 local terms energy: -240.905548 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -619.047847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.047847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.047847 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -188.840 Base-Backbone interact. energy: -4.448 local terms energy: -203.318769 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -48.881 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -567.846401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.846401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846401 (E_RNA) where: Base-Base interactions energy: -346.943 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.541 local terms energy: -220.362507 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -549.422145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.422145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.422145 (E_RNA) where: Base-Base interactions energy: -354.818 where: short stacking energy: -164.658 Base-Backbone interact. energy: -1.305 local terms energy: -193.298647 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -43.534 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: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -452.544302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.544302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.544302 (E_RNA) where: Base-Base interactions energy: -274.354 where: short stacking energy: -135.496 Base-Backbone interact. energy: -0.447 local terms energy: -177.743470 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -31.173 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: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -456.890796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.890796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.890796 (E_RNA) where: Base-Base interactions energy: -269.132 where: short stacking energy: -124.003 Base-Backbone interact. energy: -2.877 local terms energy: -184.882131 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -25.881 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -342.172897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.172897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.172897 (E_RNA) where: Base-Base interactions energy: -170.313 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.158 local terms energy: -171.701995 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -25.968 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: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -298.137097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.137097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.137097 (E_RNA) where: Base-Base interactions energy: -157.656 where: short stacking energy: -95.600 Base-Backbone interact. energy: -1.746 local terms energy: -138.735838 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -212.422021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.422021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.422021 (E_RNA) where: Base-Base interactions energy: -67.653 where: short stacking energy: -65.723 Base-Backbone interact. energy: -0.547 local terms energy: -144.222099 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -190.954646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.954646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.954646 (E_RNA) where: Base-Base interactions energy: -63.696 where: short stacking energy: -55.024 Base-Backbone interact. energy: 1.421 local terms energy: -128.679070 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: 3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -697.706822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.706822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.706822 (E_RNA) where: Base-Base interactions energy: -463.794 where: short stacking energy: -209.715 Base-Backbone interact. energy: 4.333 local terms energy: -238.246465 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -59.021 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -627.300338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.300338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.300338 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -209.741 Base-Backbone interact. energy: -1.772 local terms energy: -216.782799 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -34.467 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: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -583.617289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617289 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -193.583 Base-Backbone interact. energy: -1.600 local terms energy: -210.784049 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -552.547708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.547708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547708 (E_RNA) where: Base-Base interactions energy: -345.593 where: short stacking energy: -183.992 Base-Backbone interact. energy: -1.294 local terms energy: -205.661199 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -27.453 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -464.026343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.026343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.026343 (E_RNA) where: Base-Base interactions energy: -282.225 where: short stacking energy: -132.293 Base-Backbone interact. energy: -0.887 local terms energy: -180.914907 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -464.606625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.606625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.606625 (E_RNA) where: Base-Base interactions energy: -295.070 where: short stacking energy: -137.390 Base-Backbone interact. energy: -2.362 local terms energy: -167.174165 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -27.156 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -314.468605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.468605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.468605 (E_RNA) where: Base-Base interactions energy: -149.726 where: short stacking energy: -89.646 Base-Backbone interact. energy: -0.334 local terms energy: -164.408698 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -9.163 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -312.733472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.733472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.733472 (E_RNA) where: Base-Base interactions energy: -176.671 where: short stacking energy: -95.804 Base-Backbone interact. energy: -2.418 local terms energy: -133.644037 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -238.050454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.050454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.050454 (E_RNA) where: Base-Base interactions energy: -101.823 where: short stacking energy: -77.037 Base-Backbone interact. energy: -1.219 local terms energy: -135.008799 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -4.173 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: 26 Temperature: 1.350000 Total energy: -211.803632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.803632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.803632 (E_RNA) where: Base-Base interactions energy: -91.909 where: short stacking energy: -71.148 Base-Backbone interact. energy: 7.380 local terms energy: -127.275370 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: 0.322 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: 27 Temperature: 0.900000 Total energy: -705.243791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.243791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.243791 (E_RNA) where: Base-Base interactions energy: -465.806 where: short stacking energy: -208.362 Base-Backbone interact. energy: -2.094 local terms energy: -237.343551 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -59.626 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -620.951857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.951857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.951857 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -196.569 Base-Backbone interact. energy: -0.865 local terms energy: -223.530612 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -590.250530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.250530 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -192.994 Base-Backbone interact. energy: -0.244 local terms energy: -194.894775 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -544.264110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.264110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.264110 (E_RNA) where: Base-Base interactions energy: -338.202 where: short stacking energy: -165.351 Base-Backbone interact. energy: -3.095 local terms energy: -202.967331 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -40.384 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -494.195347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.195347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.195347 (E_RNA) where: Base-Base interactions energy: -295.564 where: short stacking energy: -146.241 Base-Backbone interact. energy: -2.443 local terms energy: -196.189017 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -478.240917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.240917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.240917 (E_RNA) where: Base-Base interactions energy: -303.079 where: short stacking energy: -141.912 Base-Backbone interact. energy: -1.722 local terms energy: -173.440312 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -35.615 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -339.828022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.828022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.828022 (E_RNA) where: Base-Base interactions energy: -175.882 where: short stacking energy: -111.499 Base-Backbone interact. energy: 3.440 local terms energy: -167.386300 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -23.715 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -307.073876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.073876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.073876 (E_RNA) where: Base-Base interactions energy: -151.780 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.338 local terms energy: -154.955615 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -245.708230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.708230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.708230 (E_RNA) where: Base-Base interactions energy: -102.456 where: short stacking energy: -76.832 Base-Backbone interact. energy: 0.630 local terms energy: -143.882848 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -229.267235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.267235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.267235 (E_RNA) where: Base-Base interactions energy: -106.959 where: short stacking energy: -92.819 Base-Backbone interact. energy: -1.402 local terms energy: -120.906084 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -22.845 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -715.917010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.917010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.917010 (E_RNA) where: Base-Base interactions energy: -468.808 where: short stacking energy: -240.019 Base-Backbone interact. energy: 0.116 local terms energy: -247.224148 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -62.348 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -619.995171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.995171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.995171 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -210.721 Base-Backbone interact. energy: -0.302 local terms energy: -228.571455 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -32.266 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: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -598.459299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.459299 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -191.683 Base-Backbone interact. energy: 0.378 local terms energy: -203.536072 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -569.319031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.319031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.319031 (E_RNA) where: Base-Base interactions energy: -372.303 where: short stacking energy: -192.963 Base-Backbone interact. energy: 1.859 local terms energy: -198.875131 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -50.901 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: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -523.220841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.220841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.220841 (E_RNA) where: Base-Base interactions energy: -331.158 where: short stacking energy: -173.492 Base-Backbone interact. energy: -1.381 local terms energy: -190.681878 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -25.078 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -485.660379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.660379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.660379 (E_RNA) where: Base-Base interactions energy: -294.066 where: short stacking energy: -137.546 Base-Backbone interact. energy: 0.406 local terms energy: -191.999929 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -332.316090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.316090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.316090 (E_RNA) where: Base-Base interactions energy: -181.301 where: short stacking energy: -90.935 Base-Backbone interact. energy: -0.748 local terms energy: -150.267151 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.656 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: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -317.988532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.988532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.988532 (E_RNA) where: Base-Base interactions energy: -152.673 where: short stacking energy: -104.075 Base-Backbone interact. energy: -0.602 local terms energy: -164.713108 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -19.467 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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -281.081888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.081888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.081888 (E_RNA) where: Base-Base interactions energy: -143.579 where: short stacking energy: -101.313 Base-Backbone interact. energy: -0.738 local terms energy: -136.764981 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -16.681 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -199.609289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.609289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.609289 (E_RNA) where: Base-Base interactions energy: -68.346 where: short stacking energy: -45.581 Base-Backbone interact. energy: -0.948 local terms energy: -130.315016 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: 5.633 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: 29 Temperature: 0.900000 Total energy: -725.081819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.081819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.081819 (E_RNA) where: Base-Base interactions energy: -475.659 where: short stacking energy: -219.404 Base-Backbone interact. energy: -1.535 local terms energy: -247.887659 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -604.690532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.690532 (E_RNA) where: Base-Base interactions energy: -392.945 where: short stacking energy: -185.910 Base-Backbone interact. energy: -0.221 local terms energy: -211.524477 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -46.067 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -613.020028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.020028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020028 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -206.281 Base-Backbone interact. energy: -1.033 local terms energy: -201.804875 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -55.804 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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -557.886478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886478 (E_RNA) where: Base-Base interactions energy: -351.026 where: short stacking energy: -173.218 Base-Backbone interact. energy: 0.108 local terms energy: -206.969338 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -49.018 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: 29 Temperature: 1.100000 Total energy: -517.755411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.755411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.755411 (E_RNA) where: Base-Base interactions energy: -320.083 where: short stacking energy: -173.817 Base-Backbone interact. energy: 2.336 local terms energy: -200.008374 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -440.909103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.909103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.909103 (E_RNA) where: Base-Base interactions energy: -268.080 where: short stacking energy: -137.043 Base-Backbone interact. energy: -1.469 local terms energy: -171.359722 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -29.610 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -343.512237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.512237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.512237 (E_RNA) where: Base-Base interactions energy: -178.755 where: short stacking energy: -109.856 Base-Backbone interact. energy: 0.739 local terms energy: -165.496362 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.772 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -319.524042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.524042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.524042 (E_RNA) where: Base-Base interactions energy: -165.862 where: short stacking energy: -91.352 Base-Backbone interact. energy: 3.838 local terms energy: -157.500535 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -12.277 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: 29 Temperature: 1.300000 Total energy: -255.467758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.467758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.467758 (E_RNA) where: Base-Base interactions energy: -112.174 where: short stacking energy: -78.411 Base-Backbone interact. energy: -0.485 local terms energy: -142.808441 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -239.032033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.032033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.032033 (E_RNA) where: Base-Base interactions energy: -109.544 where: short stacking energy: -77.330 Base-Backbone interact. energy: 0.472 local terms energy: -129.960370 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: 4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -733.986872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.986872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.986872 (E_RNA) where: Base-Base interactions energy: -498.282 where: short stacking energy: -221.150 Base-Backbone interact. energy: -2.738 local terms energy: -232.967077 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -66.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -629.748016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.748016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.748016 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -196.647 Base-Backbone interact. energy: -0.199 local terms energy: -216.626761 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -41.377 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: 30 Temperature: 1.000000 Total energy: -621.080948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.080948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.080948 (E_RNA) where: Base-Base interactions energy: -406.408 where: short stacking energy: -203.333 Base-Backbone interact. energy: -2.543 local terms energy: -212.129869 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -54.076 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -545.392701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.392701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.392701 (E_RNA) where: Base-Base interactions energy: -353.598 where: short stacking energy: -174.952 Base-Backbone interact. energy: -1.289 local terms energy: -190.505912 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -44.407 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: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -509.762430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.762430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.762430 (E_RNA) where: Base-Base interactions energy: -305.845 where: short stacking energy: -149.254 Base-Backbone interact. energy: -2.314 local terms energy: -201.604256 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -37.304 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -449.448483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.448483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.448483 (E_RNA) where: Base-Base interactions energy: -292.413 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.321 local terms energy: -156.714778 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -34.293 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: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -321.671169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.671169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.671169 (E_RNA) where: Base-Base interactions energy: -165.155 where: short stacking energy: -96.676 Base-Backbone interact. energy: -0.872 local terms energy: -155.644666 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -11.250 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: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -315.881749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.881749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.881749 (E_RNA) where: Base-Base interactions energy: -165.413 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.484 local terms energy: -149.985422 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -246.343052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.343052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.343052 (E_RNA) where: Base-Base interactions energy: -111.586 where: short stacking energy: -72.287 Base-Backbone interact. energy: 0.446 local terms energy: -135.203414 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -2.051 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -207.468948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.468948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.468948 (E_RNA) where: Base-Base interactions energy: -66.278 where: short stacking energy: -60.998 Base-Backbone interact. energy: -1.414 local terms energy: -139.776697 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: 1.434 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: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -733.397645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.397645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.397645 (E_RNA) where: Base-Base interactions energy: -484.872 where: short stacking energy: -223.010 Base-Backbone interact. energy: -0.531 local terms energy: -247.995097 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -67.964 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: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -641.517218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.517218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.517218 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -209.969 Base-Backbone interact. energy: -1.864 local terms energy: -248.400250 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -33.158 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: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -610.144040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.144040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.144040 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -194.351 Base-Backbone interact. energy: 0.591 local terms energy: -209.909802 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -49.151 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -553.976165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.976165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976165 (E_RNA) where: Base-Base interactions energy: -347.151 where: short stacking energy: -165.453 Base-Backbone interact. energy: -1.545 local terms energy: -205.280359 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -537.243973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.243973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.243973 (E_RNA) where: Base-Base interactions energy: -348.486 where: short stacking energy: -170.493 Base-Backbone interact. energy: -2.448 local terms energy: -186.310712 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -43.353 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -467.966049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.966049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.966049 (E_RNA) where: Base-Base interactions energy: -281.430 where: short stacking energy: -127.860 Base-Backbone interact. energy: -1.296 local terms energy: -185.240046 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -30.216 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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -339.917644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.917644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.917644 (E_RNA) where: Base-Base interactions energy: -182.972 where: short stacking energy: -102.926 Base-Backbone interact. energy: 4.817 local terms energy: -161.762489 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -15.504 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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -300.859058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.859058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.859058 (E_RNA) where: Base-Base interactions energy: -165.951 where: short stacking energy: -102.553 Base-Backbone interact. energy: -1.109 local terms energy: -133.798774 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -12.924 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: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -264.789040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.789040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.789040 (E_RNA) where: Base-Base interactions energy: -121.961 where: short stacking energy: -90.668 Base-Backbone interact. energy: -0.313 local terms energy: -142.515373 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -218.195557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.195557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.195557 (E_RNA) where: Base-Base interactions energy: -87.618 where: short stacking energy: -61.088 Base-Backbone interact. energy: -0.356 local terms energy: -130.221927 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -4.606 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: 32 Temperature: 0.900000 Total energy: -726.273472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.273472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.273472 (E_RNA) where: Base-Base interactions energy: -469.049 where: short stacking energy: -219.627 Base-Backbone interact. energy: -0.625 local terms energy: -256.598979 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -649.305502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.305502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.305502 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -221.667 Base-Backbone interact. energy: -0.534 local terms energy: -238.828346 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -604.426277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426277 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -191.466 Base-Backbone interact. energy: -3.675 local terms energy: -213.432706 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -43.459 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: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -593.261375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.261375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.261375 (E_RNA) where: Base-Base interactions energy: -371.272 where: short stacking energy: -184.227 Base-Backbone interact. energy: -1.627 local terms energy: -220.362932 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -536.327033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.327033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.327033 (E_RNA) where: Base-Base interactions energy: -348.840 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.579 local terms energy: -186.907861 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -480.223365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.223365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.223365 (E_RNA) where: Base-Base interactions energy: -299.365 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.103 local terms energy: -180.755670 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -35.166 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: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -341.424217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.424217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.424217 (E_RNA) where: Base-Base interactions energy: -182.092 where: short stacking energy: -103.898 Base-Backbone interact. energy: -1.400 local terms energy: -157.933078 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -300.884446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.884446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.884446 (E_RNA) where: Base-Base interactions energy: -136.927 where: short stacking energy: -88.878 Base-Backbone interact. energy: -0.067 local terms energy: -163.890877 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -15.416 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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -217.192298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.192298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.192298 (E_RNA) where: Base-Base interactions energy: -98.945 where: short stacking energy: -72.664 Base-Backbone interact. energy: 3.733 local terms energy: -121.980131 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: 3.680 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: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -239.280895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.280895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.280895 (E_RNA) where: Base-Base interactions energy: -114.850 where: short stacking energy: -84.212 Base-Backbone interact. energy: -1.426 local terms energy: -123.005295 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -7.882 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: 33 Temperature: 0.900000 Total energy: -702.682107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.682107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.682107 (E_RNA) where: Base-Base interactions energy: -466.550 where: short stacking energy: -222.974 Base-Backbone interact. energy: -0.270 local terms energy: -235.863026 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -614.704310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.704310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.704310 (E_RNA) where: Base-Base interactions energy: -395.095 where: short stacking energy: -184.313 Base-Backbone interact. energy: -1.582 local terms energy: -218.027256 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -46.261 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -655.544837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.544837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.544837 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -213.828 Base-Backbone interact. energy: 0.236 local terms energy: -229.854660 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -65.688 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -563.563375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.563375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.563375 (E_RNA) where: Base-Base interactions energy: -358.997 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.761 local terms energy: -203.804840 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -52.262 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: 33 Temperature: 1.100000 Total energy: -545.107910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.107910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107910 (E_RNA) where: Base-Base interactions energy: -350.691 where: short stacking energy: -154.390 Base-Backbone interact. energy: -1.291 local terms energy: -193.125994 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -42.240 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: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -482.975444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.975444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.975444 (E_RNA) where: Base-Base interactions energy: -315.584 where: short stacking energy: -163.374 Base-Backbone interact. energy: 0.886 local terms energy: -168.277769 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -36.559 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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -351.254144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.254144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.254144 (E_RNA) where: Base-Base interactions energy: -187.293 where: short stacking energy: -110.135 Base-Backbone interact. energy: -0.330 local terms energy: -163.631358 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -310.040987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.040987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.040987 (E_RNA) where: Base-Base interactions energy: -144.524 where: short stacking energy: -93.648 Base-Backbone interact. energy: -3.068 local terms energy: -162.448608 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -230.442256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.442256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.442256 (E_RNA) where: Base-Base interactions energy: -101.290 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.042 local terms energy: -129.110476 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -245.134823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.134823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.134823 (E_RNA) where: Base-Base interactions energy: -112.431 where: short stacking energy: -71.709 Base-Backbone interact. energy: 1.239 local terms energy: -133.942723 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -702.717126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.717126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.717126 (E_RNA) where: Base-Base interactions energy: -468.532 where: short stacking energy: -225.053 Base-Backbone interact. energy: -1.805 local terms energy: -232.380127 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -628.538288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.538288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.538288 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -198.291 Base-Backbone interact. energy: 1.548 local terms energy: -222.008138 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -47.827 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: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -630.622542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.622542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.622542 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -199.893 Base-Backbone interact. energy: -1.031 local terms energy: -214.322109 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -55.088 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -572.491019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.491019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491019 (E_RNA) where: Base-Base interactions energy: -370.483 where: short stacking energy: -192.872 Base-Backbone interact. energy: -0.168 local terms energy: -201.839832 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -47.458 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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -503.135549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.135549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.135549 (E_RNA) where: Base-Base interactions energy: -321.080 where: short stacking energy: -159.409 Base-Backbone interact. energy: 0.260 local terms energy: -182.314989 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -473.307614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.307614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.307614 (E_RNA) where: Base-Base interactions energy: -303.578 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.746 local terms energy: -168.983743 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -29.947 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: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -333.613121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.613121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.613121 (E_RNA) where: Base-Base interactions energy: -177.698 where: short stacking energy: -99.770 Base-Backbone interact. energy: -0.493 local terms energy: -155.422365 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -326.886252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.886252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.886252 (E_RNA) where: Base-Base interactions energy: -185.186 where: short stacking energy: -111.260 Base-Backbone interact. energy: 0.242 local terms energy: -141.942447 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -16.869 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -248.136475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.136475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.136475 (E_RNA) where: Base-Base interactions energy: -115.306 where: short stacking energy: -82.482 Base-Backbone interact. energy: 0.609 local terms energy: -133.439770 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -6.099 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: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -213.691404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.691404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.691404 (E_RNA) where: Base-Base interactions energy: -86.759 where: short stacking energy: -84.433 Base-Backbone interact. energy: 5.044 local terms energy: -131.976926 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -721.769741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.769741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.769741 (E_RNA) where: Base-Base interactions energy: -481.383 where: short stacking energy: -237.951 Base-Backbone interact. energy: -0.035 local terms energy: -240.351074 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -66.474 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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -652.731796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.731796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.731796 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -208.284 Base-Backbone interact. energy: 0.201 local terms energy: -205.893689 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -604.990369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.990369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.990369 (E_RNA) where: Base-Base interactions energy: -403.893 where: short stacking energy: -175.845 Base-Backbone interact. energy: -2.775 local terms energy: -198.322756 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -45.570 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -575.649783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649783 (E_RNA) where: Base-Base interactions energy: -371.074 where: short stacking energy: -204.061 Base-Backbone interact. energy: -2.235 local terms energy: -202.341235 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -46.721 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -560.081892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081892 (E_RNA) where: Base-Base interactions energy: -349.666 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.755 local terms energy: -209.660919 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -416.359483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.359483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.359483 (E_RNA) where: Base-Base interactions energy: -254.025 where: short stacking energy: -134.325 Base-Backbone interact. energy: -2.856 local terms energy: -159.478645 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -29.959 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -298.944972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.944972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.944972 (E_RNA) where: Base-Base interactions energy: -154.412 where: short stacking energy: -100.932 Base-Backbone interact. energy: -0.587 local terms energy: -143.945854 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -308.484035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.484035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.484035 (E_RNA) where: Base-Base interactions energy: -161.672 where: short stacking energy: -101.282 Base-Backbone interact. energy: 0.849 local terms energy: -147.661034 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -286.627217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.627217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.627217 (E_RNA) where: Base-Base interactions energy: -149.122 where: short stacking energy: -83.014 Base-Backbone interact. energy: 0.393 local terms energy: -137.898756 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -6.882 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: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -206.295487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.295487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.295487 (E_RNA) where: Base-Base interactions energy: -83.587 where: short stacking energy: -44.609 Base-Backbone interact. energy: -1.037 local terms energy: -121.671571 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: 5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -722.835819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.835819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.835819 (E_RNA) where: Base-Base interactions energy: -478.515 where: short stacking energy: -240.984 Base-Backbone interact. energy: -0.578 local terms energy: -243.743120 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -69.350 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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -658.315027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.315027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.315027 (E_RNA) where: Base-Base interactions energy: -425.167 where: short stacking energy: -201.051 Base-Backbone interact. energy: -1.569 local terms energy: -231.578832 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -54.617 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: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -606.487637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.487637 (E_RNA) where: Base-Base interactions energy: -403.622 where: short stacking energy: -178.790 Base-Backbone interact. energy: -3.981 local terms energy: -198.883877 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -571.938974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.938974 (E_RNA) where: Base-Base interactions energy: -356.021 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.843 local terms energy: -215.074712 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -32.301 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -572.893616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893616 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.601 local terms energy: -205.197594 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -398.453143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.453143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.453143 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -132.768 Base-Backbone interact. energy: 1.196 local terms energy: -164.422134 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -15.836 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -323.794901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.794901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.794901 (E_RNA) where: Base-Base interactions energy: -154.640 where: short stacking energy: -92.440 Base-Backbone interact. energy: -0.591 local terms energy: -168.563146 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -20.096 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: 36 Temperature: 1.250000 Total energy: -301.364900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.364900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.364900 (E_RNA) where: Base-Base interactions energy: -150.572 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.804 local terms energy: -149.988876 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -4.558 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: 36 Temperature: 1.300000 Total energy: -278.124953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.124953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.124953 (E_RNA) where: Base-Base interactions energy: -129.681 where: short stacking energy: -94.163 Base-Backbone interact. energy: 1.375 local terms energy: -149.818700 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -6.743 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: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -234.326551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.326551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.326551 (E_RNA) where: Base-Base interactions energy: -112.569 where: short stacking energy: -78.887 Base-Backbone interact. energy: -0.571 local terms energy: -121.186032 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: 2.769 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: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -706.810878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.810878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.810878 (E_RNA) where: Base-Base interactions energy: -462.308 where: short stacking energy: -234.432 Base-Backbone interact. energy: -0.445 local terms energy: -244.057900 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -38.275 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: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -650.142008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.142008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.142008 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -198.707 Base-Backbone interact. energy: -1.282 local terms energy: -218.710088 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -628.365828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.365828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.365828 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -189.997 Base-Backbone interact. energy: -1.786 local terms energy: -218.729561 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -583.633477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.633477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.633477 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -181.478 Base-Backbone interact. energy: 0.112 local terms energy: -199.902038 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -48.100 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: 37 Temperature: 1.100000 Total energy: -553.751795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.751795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.751795 (E_RNA) where: Base-Base interactions energy: -368.841 where: short stacking energy: -167.150 Base-Backbone interact. energy: -1.791 local terms energy: -183.119754 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -37.613 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -391.894809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.894809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.894809 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.125 local terms energy: -162.338699 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -29.059 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: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -387.404559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.404559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.404559 (E_RNA) where: Base-Base interactions energy: -202.390 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.767 local terms energy: -184.247409 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -18.154 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: 37 Temperature: 1.250000 Total energy: -253.451850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.451850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.451850 (E_RNA) where: Base-Base interactions energy: -123.121 where: short stacking energy: -92.036 Base-Backbone interact. energy: -1.920 local terms energy: -128.410982 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -27.913 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -216.953421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.953421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.953421 (E_RNA) where: Base-Base interactions energy: -83.759 where: short stacking energy: -69.210 Base-Backbone interact. energy: 0.206 local terms energy: -133.400970 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -7.138 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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -208.273226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.273226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.273226 (E_RNA) where: Base-Base interactions energy: -85.307 where: short stacking energy: -46.032 Base-Backbone interact. energy: 2.307 local terms energy: -125.273179 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -1.691 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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -707.561445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.561445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.561445 (E_RNA) where: Base-Base interactions energy: -477.322 where: short stacking energy: -247.575 Base-Backbone interact. energy: -2.539 local terms energy: -227.700779 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -639.409142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.409142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.409142 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -199.182 Base-Backbone interact. energy: -1.621 local terms energy: -224.060503 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -55.737 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: 38 Temperature: 1.000000 Total energy: -614.965919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.965919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.965919 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -186.004 Base-Backbone interact. energy: 0.082 local terms energy: -229.637865 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -588.218188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218188 (E_RNA) where: Base-Base interactions energy: -371.116 where: short stacking energy: -195.857 Base-Backbone interact. energy: -1.276 local terms energy: -215.826460 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -49.945 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: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -550.948807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.948807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.948807 (E_RNA) where: Base-Base interactions energy: -361.550 where: short stacking energy: -181.467 Base-Backbone interact. energy: -1.954 local terms energy: -187.445258 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -40.754 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -349.855700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.855700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.855700 (E_RNA) where: Base-Base interactions energy: -191.669 where: short stacking energy: -110.348 Base-Backbone interact. energy: -0.640 local terms energy: -157.546063 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -15.624 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -336.243284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.243284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.243284 (E_RNA) where: Base-Base interactions energy: -179.133 where: short stacking energy: -104.271 Base-Backbone interact. energy: -0.840 local terms energy: -156.270224 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -15.641 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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -248.256592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.256592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.256592 (E_RNA) where: Base-Base interactions energy: -115.037 where: short stacking energy: -72.800 Base-Backbone interact. energy: -0.671 local terms energy: -132.548681 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: 4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -250.110841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.110841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.110841 (E_RNA) where: Base-Base interactions energy: -95.495 where: short stacking energy: -90.383 Base-Backbone interact. energy: 1.268 local terms energy: -155.883807 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -9.135 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: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -200.900402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.900402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.900402 (E_RNA) where: Base-Base interactions energy: -83.171 where: short stacking energy: -51.624 Base-Backbone interact. energy: 3.762 local terms energy: -121.490835 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: 8.706 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: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -706.662237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.662237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.662237 (E_RNA) where: Base-Base interactions energy: -458.418 where: short stacking energy: -226.426 Base-Backbone interact. energy: -0.863 local terms energy: -247.380928 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -70.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -629.876468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.876468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.876468 (E_RNA) where: Base-Base interactions energy: -400.176 where: short stacking energy: -197.498 Base-Backbone interact. energy: -2.319 local terms energy: -227.381705 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -611.742538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.742538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.742538 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -184.596 Base-Backbone interact. energy: -0.899 local terms energy: -197.017203 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -592.107811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.107811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107811 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -195.368 Base-Backbone interact. energy: 0.441 local terms energy: -214.882245 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -56.345 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -533.674088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.674088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.674088 (E_RNA) where: Base-Base interactions energy: -337.431 where: short stacking energy: -153.561 Base-Backbone interact. energy: -1.282 local terms energy: -194.960340 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -30.268 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: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -366.726317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.726317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.726317 (E_RNA) where: Base-Base interactions energy: -202.339 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.993 local terms energy: -163.393853 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -14.172 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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -335.789499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.789499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.789499 (E_RNA) where: Base-Base interactions energy: -180.348 where: short stacking energy: -121.828 Base-Backbone interact. energy: -0.527 local terms energy: -154.914547 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -15.627 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -285.008143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.008143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.008143 (E_RNA) where: Base-Base interactions energy: -156.917 where: short stacking energy: -96.567 Base-Backbone interact. energy: -0.921 local terms energy: -127.169588 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -19.547 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -209.419820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.419820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.419820 (E_RNA) where: Base-Base interactions energy: -74.863 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.266 local terms energy: -134.290277 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -1.215 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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -209.009708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.009708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.009708 (E_RNA) where: Base-Base interactions energy: -73.036 where: short stacking energy: -59.874 Base-Backbone interact. energy: 0.280 local terms energy: -136.254127 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: 8.654 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: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -697.308211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.308211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.308211 (E_RNA) where: Base-Base interactions energy: -461.644 where: short stacking energy: -249.528 Base-Backbone interact. energy: -0.586 local terms energy: -235.079113 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -61.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -630.864070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.864070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.864070 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -196.303 Base-Backbone interact. energy: -1.062 local terms energy: -209.343111 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -51.081 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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -624.077447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.077447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.077447 (E_RNA) where: Base-Base interactions energy: -411.684 where: short stacking energy: -190.787 Base-Backbone interact. energy: -0.391 local terms energy: -212.002834 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -46.303 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -579.690010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.690010 (E_RNA) where: Base-Base interactions energy: -363.624 where: short stacking energy: -196.794 Base-Backbone interact. energy: -1.312 local terms energy: -214.754344 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -543.099290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.099290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099290 (E_RNA) where: Base-Base interactions energy: -331.095 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.804 local terms energy: -211.199719 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -395.914582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.914582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.914582 (E_RNA) where: Base-Base interactions energy: -215.433 where: short stacking energy: -134.971 Base-Backbone interact. energy: -1.118 local terms energy: -179.363237 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -338.205962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.205962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.205962 (E_RNA) where: Base-Base interactions energy: -176.571 where: short stacking energy: -131.579 Base-Backbone interact. energy: 0.826 local terms energy: -162.461113 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -23.176 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: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -219.274238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.274238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.274238 (E_RNA) where: Base-Base interactions energy: -87.713 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.533 local terms energy: -131.028450 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: 3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -246.383527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.383527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.383527 (E_RNA) where: Base-Base interactions energy: -104.155 where: short stacking energy: -82.011 Base-Backbone interact. energy: -0.766 local terms energy: -141.462370 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -190.249776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.249776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.249776 (E_RNA) where: Base-Base interactions energy: -81.427 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.029 local terms energy: -108.794106 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: 11.713 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: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -719.800029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.800029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.800029 (E_RNA) where: Base-Base interactions energy: -472.381 where: short stacking energy: -239.780 Base-Backbone interact. energy: -1.411 local terms energy: -246.007711 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -71.305 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: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -614.330482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.330482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.330482 (E_RNA) where: Base-Base interactions energy: -393.034 where: short stacking energy: -181.245 Base-Backbone interact. energy: -3.868 local terms energy: -217.427957 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -45.575 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -632.272638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.272638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.272638 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -191.035 Base-Backbone interact. energy: -1.726 local terms energy: -223.299816 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -603.504955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.504955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504955 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -195.704 Base-Backbone interact. energy: -0.756 local terms energy: -217.167060 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -52.546 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -552.216741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.216741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216741 (E_RNA) where: Base-Base interactions energy: -357.208 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.449 local terms energy: -194.560535 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -36.602 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -388.951470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.951470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.951470 (E_RNA) where: Base-Base interactions energy: -212.160 where: short stacking energy: -132.563 Base-Backbone interact. energy: 0.153 local terms energy: -176.943895 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -29.253 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -335.301915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.301915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.301915 (E_RNA) where: Base-Base interactions energy: -181.088 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.057 local terms energy: -154.156821 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -292.881056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.881056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.881056 (E_RNA) where: Base-Base interactions energy: -158.896 where: short stacking energy: -108.825 Base-Backbone interact. energy: 2.106 local terms energy: -136.090969 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -7.640 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -249.742377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.742377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.742377 (E_RNA) where: Base-Base interactions energy: -116.869 where: short stacking energy: -82.671 Base-Backbone interact. energy: -0.778 local terms energy: -132.095362 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: 5.014 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -231.375009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.375009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.375009 (E_RNA) where: Base-Base interactions energy: -93.603 where: short stacking energy: -83.499 Base-Backbone interact. energy: -2.541 local terms energy: -135.231415 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -7.567 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -724.885766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.885766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.885766 (E_RNA) where: Base-Base interactions energy: -465.769 where: short stacking energy: -244.140 Base-Backbone interact. energy: -1.758 local terms energy: -257.358938 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -69.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -621.447382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.447382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.447382 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -187.656 Base-Backbone interact. energy: -2.224 local terms energy: -218.725073 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -613.284518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.284518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.284518 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -179.300 Base-Backbone interact. energy: -0.031 local terms energy: -209.933891 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -48.896 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -549.455250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.455250 (E_RNA) where: Base-Base interactions energy: -358.272 where: short stacking energy: -164.904 Base-Backbone interact. energy: -1.659 local terms energy: -189.523793 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -550.701264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.701264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.701264 (E_RNA) where: Base-Base interactions energy: -361.054 where: short stacking energy: -167.058 Base-Backbone interact. energy: -1.273 local terms energy: -188.374338 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -41.548 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -365.999070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.999070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.999070 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -113.226 Base-Backbone interact. energy: -0.848 local terms energy: -165.103411 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -23.722 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: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -329.868046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.868046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.868046 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -132.376 Base-Backbone interact. energy: 3.187 local terms energy: -158.198555 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -23.542 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -354.335436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.335436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.335436 (E_RNA) where: Base-Base interactions energy: -199.461 where: short stacking energy: -94.293 Base-Backbone interact. energy: 0.753 local terms energy: -155.627581 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -12.977 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -241.911679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.911679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.911679 (E_RNA) where: Base-Base interactions energy: -95.786 where: short stacking energy: -64.515 Base-Backbone interact. energy: -1.248 local terms energy: -144.878268 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -3.672 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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -188.414475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.414475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.414475 (E_RNA) where: Base-Base interactions energy: -60.350 where: short stacking energy: -41.189 Base-Backbone interact. energy: 1.179 local terms energy: -129.242836 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: 11.708 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: 43 Temperature: 0.900000 Total energy: -742.422678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.422678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.422678 (E_RNA) where: Base-Base interactions energy: -503.571 where: short stacking energy: -232.852 Base-Backbone interact. energy: -0.101 local terms energy: -238.749973 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -68.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -623.608013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.608013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.608013 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -202.054 Base-Backbone interact. energy: 0.131 local terms energy: -208.157464 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -47.627 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: 43 Temperature: 1.000000 Total energy: -618.607525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.607525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.607525 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -187.451 Base-Backbone interact. energy: -1.364 local terms energy: -212.681381 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -47.663 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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -585.134575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.134575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.134575 (E_RNA) where: Base-Base interactions energy: -377.059 where: short stacking energy: -185.619 Base-Backbone interact. energy: -1.532 local terms energy: -206.543613 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -44.532 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -552.288713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.288713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.288713 (E_RNA) where: Base-Base interactions energy: -364.750 where: short stacking energy: -178.457 Base-Backbone interact. energy: -0.460 local terms energy: -187.078565 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -47.467 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -362.115865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.115865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.115865 (E_RNA) where: Base-Base interactions energy: -196.767 where: short stacking energy: -113.598 Base-Backbone interact. energy: 0.626 local terms energy: -165.975085 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -347.854029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.854029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.854029 (E_RNA) where: Base-Base interactions energy: -194.936 where: short stacking energy: -126.146 Base-Backbone interact. energy: 3.431 local terms energy: -156.348105 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -26.341 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: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -356.479028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.479028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.479028 (E_RNA) where: Base-Base interactions energy: -200.563 where: short stacking energy: -103.372 Base-Backbone interact. energy: -0.586 local terms energy: -155.330621 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -15.121 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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -238.300452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.300452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.300452 (E_RNA) where: Base-Base interactions energy: -87.257 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.478 local terms energy: -150.565064 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -197.606560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.606560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.606560 (E_RNA) where: Base-Base interactions energy: -85.741 where: short stacking energy: -68.906 Base-Backbone interact. energy: -0.825 local terms energy: -111.040551 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: 7.096 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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -762.381421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.381421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.381421 (E_RNA) where: Base-Base interactions energy: -511.566 where: short stacking energy: -248.329 Base-Backbone interact. energy: -0.030 local terms energy: -250.785503 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -624.455044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.455044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.455044 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -170.323 Base-Backbone interact. energy: -1.104 local terms energy: -210.742984 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -38.338 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: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -583.464732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464732 (E_RNA) where: Base-Base interactions energy: -353.464 where: short stacking energy: -181.148 Base-Backbone interact. energy: -1.351 local terms energy: -228.649881 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -50.583 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -590.556534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.556534 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -175.091 Base-Backbone interact. energy: -2.071 local terms energy: -192.579534 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -49.007 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -560.312104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.312104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312104 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -177.227 Base-Backbone interact. energy: -0.777 local terms energy: -190.453526 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -48.575 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -392.688788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.688788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.688788 (E_RNA) where: Base-Base interactions energy: -225.071 where: short stacking energy: -125.723 Base-Backbone interact. energy: -1.688 local terms energy: -165.929492 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -25.420 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: 44 Temperature: 1.200000 Total energy: -341.375343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.375343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.375343 (E_RNA) where: Base-Base interactions energy: -159.684 where: short stacking energy: -101.223 Base-Backbone interact. energy: -2.011 local terms energy: -179.680726 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -362.358739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.358739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.358739 (E_RNA) where: Base-Base interactions energy: -197.431 where: short stacking energy: -123.349 Base-Backbone interact. energy: -2.037 local terms energy: -162.890676 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -21.826 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -212.688875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.688875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.688875 (E_RNA) where: Base-Base interactions energy: -78.446 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.148 local terms energy: -134.094733 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -1.573 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -291.466621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.466621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.466621 (E_RNA) where: Base-Base interactions energy: -137.823 where: short stacking energy: -82.660 Base-Backbone interact. energy: -1.135 local terms energy: -152.508595 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -17.197 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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -769.973076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.973076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.973076 (E_RNA) where: Base-Base interactions energy: -510.861 where: short stacking energy: -232.225 Base-Backbone interact. energy: -0.341 local terms energy: -258.771243 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -70.398 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -643.929471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.929471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.929471 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -195.540 Base-Backbone interact. energy: -1.824 local terms energy: -220.922611 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -44.321 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: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -566.274000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.274000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.274000 (E_RNA) where: Base-Base interactions energy: -349.341 where: short stacking energy: -174.049 Base-Backbone interact. energy: -1.997 local terms energy: -214.935586 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -600.897955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.897955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897955 (E_RNA) where: Base-Base interactions energy: -387.541 where: short stacking energy: -176.548 Base-Backbone interact. energy: -0.811 local terms energy: -212.545490 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -491.675871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.675871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.675871 (E_RNA) where: Base-Base interactions energy: -312.877 where: short stacking energy: -170.658 Base-Backbone interact. energy: -2.060 local terms energy: -176.739408 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -346.415294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.415294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.415294 (E_RNA) where: Base-Base interactions energy: -165.841 where: short stacking energy: -108.350 Base-Backbone interact. energy: 2.074 local terms energy: -182.647472 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -24.013 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -375.084095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.084095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.084095 (E_RNA) where: Base-Base interactions energy: -223.436 where: short stacking energy: -125.054 Base-Backbone interact. energy: 0.057 local terms energy: -151.704630 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -25.993 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: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -337.767212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.767212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.767212 (E_RNA) where: Base-Base interactions energy: -174.098 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.753 local terms energy: -162.916284 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -23.377 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: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -214.996135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.996135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.996135 (E_RNA) where: Base-Base interactions energy: -71.574 where: short stacking energy: -68.255 Base-Backbone interact. energy: 0.032 local terms energy: -143.454680 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -266.428821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.428821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.428821 (E_RNA) where: Base-Base interactions energy: -132.139 where: short stacking energy: -90.944 Base-Backbone interact. energy: -1.827 local terms energy: -132.463225 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -761.338083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.338083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.338083 (E_RNA) where: Base-Base interactions energy: -509.844 where: short stacking energy: -238.158 Base-Backbone interact. energy: 0.376 local terms energy: -251.870902 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -37.862 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -625.745893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.745893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.745893 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -194.912 Base-Backbone interact. energy: 0.434 local terms energy: -203.281123 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.486 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -604.793961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.793961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.793961 (E_RNA) where: Base-Base interactions energy: -377.407 where: short stacking energy: -178.927 Base-Backbone interact. energy: -2.809 local terms energy: -224.577735 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -553.880205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.880205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.880205 (E_RNA) where: Base-Base interactions energy: -342.162 where: short stacking energy: -170.641 Base-Backbone interact. energy: -1.255 local terms energy: -210.463553 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -32.066 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -504.605323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605323 (E_RNA) where: Base-Base interactions energy: -312.274 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.538 local terms energy: -191.793044 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -349.553208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.553208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.553208 (E_RNA) where: Base-Base interactions energy: -190.361 where: short stacking energy: -126.240 Base-Backbone interact. energy: 4.273 local terms energy: -163.465239 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -20.970 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: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -369.862792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.862792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.862792 (E_RNA) where: Base-Base interactions energy: -203.070 where: short stacking energy: -103.888 Base-Backbone interact. energy: -1.532 local terms energy: -165.260443 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -21.684 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -319.824374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.824374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.824374 (E_RNA) where: Base-Base interactions energy: -177.487 where: short stacking energy: -96.314 Base-Backbone interact. energy: 0.941 local terms energy: -143.278934 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -280.587289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.587289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.587289 (E_RNA) where: Base-Base interactions energy: -154.098 where: short stacking energy: -94.816 Base-Backbone interact. energy: 6.785 local terms energy: -133.273803 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -6.588 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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -236.138526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.138526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.138526 (E_RNA) where: Base-Base interactions energy: -84.280 where: short stacking energy: -80.785 Base-Backbone interact. energy: 0.570 local terms energy: -152.429334 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -10.165 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -759.234873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.234873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.234873 (E_RNA) where: Base-Base interactions energy: -505.644 where: short stacking energy: -250.629 Base-Backbone interact. energy: 1.024 local terms energy: -254.614558 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -71.887 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: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -634.543224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.543224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.543224 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -199.529 Base-Backbone interact. energy: -1.100 local terms energy: -212.917354 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -602.331271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331271 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -186.863 Base-Backbone interact. energy: -1.897 local terms energy: -209.596319 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -42.959 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -546.379361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.379361 (E_RNA) where: Base-Base interactions energy: -348.801 where: short stacking energy: -185.856 Base-Backbone interact. energy: -1.874 local terms energy: -195.704203 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -46.352 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -574.793125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.793125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.793125 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -190.745 Base-Backbone interact. energy: -0.306 local terms energy: -204.804747 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -50.656 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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -357.965310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.965310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.965310 (E_RNA) where: Base-Base interactions energy: -198.226 where: short stacking energy: -128.075 Base-Backbone interact. energy: -0.829 local terms energy: -158.910647 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -26.398 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: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -315.493697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.493697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.493697 (E_RNA) where: Base-Base interactions energy: -149.924 where: short stacking energy: -102.950 Base-Backbone interact. energy: -0.432 local terms energy: -165.136905 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -341.320752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.320752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.320752 (E_RNA) where: Base-Base interactions energy: -177.670 where: short stacking energy: -99.815 Base-Backbone interact. energy: 1.749 local terms energy: -165.399337 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -17.605 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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -220.187128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.187128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.187128 (E_RNA) where: Base-Base interactions energy: -90.705 where: short stacking energy: -79.222 Base-Backbone interact. energy: -1.508 local terms energy: -127.973646 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -244.411221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.411221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.411221 (E_RNA) where: Base-Base interactions energy: -105.675 where: short stacking energy: -73.906 Base-Backbone interact. energy: 2.913 local terms energy: -141.649042 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: 6.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -753.039728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.039728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.039728 (E_RNA) where: Base-Base interactions energy: -502.751 where: short stacking energy: -242.548 Base-Backbone interact. energy: -1.350 local terms energy: -248.938405 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -70.273 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: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -640.663865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.663865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.663865 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -199.748 Base-Backbone interact. energy: -1.001 local terms energy: -228.693131 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -49.272 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -586.801242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.801242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801242 (E_RNA) where: Base-Base interactions energy: -368.483 where: short stacking energy: -185.498 Base-Backbone interact. energy: -0.757 local terms energy: -217.561362 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -597.676519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.676519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676519 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -190.224 Base-Backbone interact. energy: -1.320 local terms energy: -203.381640 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -46.934 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -545.802636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.802636 (E_RNA) where: Base-Base interactions energy: -356.965 where: short stacking energy: -179.071 Base-Backbone interact. energy: -1.616 local terms energy: -187.221858 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -373.397510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.397510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.397510 (E_RNA) where: Base-Base interactions energy: -209.805 where: short stacking energy: -125.225 Base-Backbone interact. energy: 5.784 local terms energy: -169.376892 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -28.136 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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -380.748870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.748870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.748870 (E_RNA) where: Base-Base interactions energy: -220.181 where: short stacking energy: -110.582 Base-Backbone interact. energy: -0.301 local terms energy: -160.267331 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -310.620752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.620752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.620752 (E_RNA) where: Base-Base interactions energy: -143.859 where: short stacking energy: -100.288 Base-Backbone interact. energy: -0.295 local terms energy: -166.467019 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -20.368 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -233.776482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.776482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.776482 (E_RNA) where: Base-Base interactions energy: -102.024 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.321 local terms energy: -131.430954 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -257.710916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.710916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.710916 (E_RNA) where: Base-Base interactions energy: -133.686 where: short stacking energy: -70.527 Base-Backbone interact. energy: 8.506 local terms energy: -132.531523 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -18.284 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: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -776.411642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.411642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.411642 (E_RNA) where: Base-Base interactions energy: -520.662 where: short stacking energy: -251.593 Base-Backbone interact. energy: -1.048 local terms energy: -254.701303 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -76.995 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -663.649599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.649599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.649599 (E_RNA) where: Base-Base interactions energy: -448.512 where: short stacking energy: -217.996 Base-Backbone interact. energy: 1.372 local terms energy: -216.509098 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -50.412 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -605.064661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064661 (E_RNA) where: Base-Base interactions energy: -389.117 where: short stacking energy: -200.756 Base-Backbone interact. energy: -2.353 local terms energy: -213.593983 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -55.322 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: 49 Temperature: 1.050000 Total energy: -613.669832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.669832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.669832 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -177.839 Base-Backbone interact. energy: -2.116 local terms energy: -210.845748 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -499.904188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.904188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.904188 (E_RNA) where: Base-Base interactions energy: -315.427 where: short stacking energy: -171.774 Base-Backbone interact. energy: -1.190 local terms energy: -183.287211 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -32.610 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -411.255470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.255470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.255470 (E_RNA) where: Base-Base interactions energy: -230.539 where: short stacking energy: -126.118 Base-Backbone interact. energy: 0.376 local terms energy: -181.093052 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -16.783 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -411.363345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.363345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.363345 (E_RNA) where: Base-Base interactions energy: -236.727 where: short stacking energy: -128.048 Base-Backbone interact. energy: 1.112 local terms energy: -175.748395 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -307.781813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.781813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.781813 (E_RNA) where: Base-Base interactions energy: -160.911 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.121 local terms energy: -146.749221 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -222.406936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.406936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.406936 (E_RNA) where: Base-Base interactions energy: -81.935 where: short stacking energy: -69.955 Base-Backbone interact. energy: 0.386 local terms energy: -140.857684 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -245.889328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.889328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.889328 (E_RNA) where: Base-Base interactions energy: -110.134 where: short stacking energy: -73.803 Base-Backbone interact. energy: -1.072 local terms energy: -134.683596 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: 1.403 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -776.994739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.994739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.994739 (E_RNA) where: Base-Base interactions energy: -528.342 where: short stacking energy: -250.020 Base-Backbone interact. energy: -0.319 local terms energy: -248.333879 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -689.569518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.569518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.569518 (E_RNA) where: Base-Base interactions energy: -457.621 where: short stacking energy: -202.244 Base-Backbone interact. energy: -0.405 local terms energy: -231.543134 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -640.547016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.547016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.547016 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -203.104 Base-Backbone interact. energy: -1.528 local terms energy: -203.887883 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -57.945 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: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -557.775320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775320 (E_RNA) where: Base-Base interactions energy: -338.532 where: short stacking energy: -175.390 Base-Backbone interact. energy: -0.949 local terms energy: -218.293805 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -53.971 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: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -520.486940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.486940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.486940 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.404 local terms energy: -190.074776 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -41.265 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -399.877638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.877638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.877638 (E_RNA) where: Base-Base interactions energy: -202.600 where: short stacking energy: -130.658 Base-Backbone interact. energy: -1.448 local terms energy: -195.830204 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -437.515880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.515880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.515880 (E_RNA) where: Base-Base interactions energy: -264.615 where: short stacking energy: -126.893 Base-Backbone interact. energy: -0.722 local terms energy: -172.179123 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -291.097531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.097531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.097531 (E_RNA) where: Base-Base interactions energy: -143.263 where: short stacking energy: -88.192 Base-Backbone interact. energy: -0.467 local terms energy: -147.367478 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -13.710 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: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -237.066820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.066820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.066820 (E_RNA) where: Base-Base interactions energy: -85.298 where: short stacking energy: -81.392 Base-Backbone interact. energy: -1.123 local terms energy: -150.646002 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -10.372 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: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -265.221628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.221628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.221628 (E_RNA) where: Base-Base interactions energy: -117.779 where: short stacking energy: -65.956 Base-Backbone interact. energy: -0.861 local terms energy: -146.582032 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -773.621166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.621166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.621166 (E_RNA) where: Base-Base interactions energy: -520.542 where: short stacking energy: -254.988 Base-Backbone interact. energy: -0.072 local terms energy: -253.007408 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -69.367 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: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -668.502717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.502717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.502717 (E_RNA) where: Base-Base interactions energy: -447.251 where: short stacking energy: -200.890 Base-Backbone interact. energy: 0.740 local terms energy: -221.992076 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -616.380397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.380397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.380397 (E_RNA) where: Base-Base interactions energy: -406.579 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.438 local terms energy: -209.363187 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -52.426 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: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -595.649704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.649704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649704 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -212.906 Base-Backbone interact. energy: -1.608 local terms energy: -219.966949 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -56.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -494.205499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.205499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.205499 (E_RNA) where: Base-Base interactions energy: -288.285 where: short stacking energy: -149.101 Base-Backbone interact. energy: -1.341 local terms energy: -204.579390 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -36.512 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -463.472261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.472261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.472261 (E_RNA) where: Base-Base interactions energy: -291.681 where: short stacking energy: -137.545 Base-Backbone interact. energy: 1.542 local terms energy: -173.333831 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -28.235 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -381.278488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.278488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.278488 (E_RNA) where: Base-Base interactions energy: -209.509 where: short stacking energy: -127.338 Base-Backbone interact. energy: -0.940 local terms energy: -170.828632 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -26.752 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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -291.087092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.087092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.087092 (E_RNA) where: Base-Base interactions energy: -143.406 where: short stacking energy: -95.352 Base-Backbone interact. energy: -0.559 local terms energy: -147.121770 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -16.428 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: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -264.780760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.780760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.780760 (E_RNA) where: Base-Base interactions energy: -136.227 where: short stacking energy: -84.623 Base-Backbone interact. energy: -0.813 local terms energy: -127.740534 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -22.505 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -267.840144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.840144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.840144 (E_RNA) where: Base-Base interactions energy: -130.221 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.959 local terms energy: -136.660550 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -23.638 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -752.966890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.966890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.966890 (E_RNA) where: Base-Base interactions energy: -487.132 where: short stacking energy: -231.731 Base-Backbone interact. energy: -0.365 local terms energy: -265.469790 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -665.746085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.746085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.746085 (E_RNA) where: Base-Base interactions energy: -454.971 where: short stacking energy: -193.076 Base-Backbone interact. energy: -0.554 local terms energy: -210.221196 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -613.537976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.537976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.537976 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -213.073 Base-Backbone interact. energy: -2.012 local terms energy: -231.615485 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -65.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -585.413134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.413134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.413134 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -167.829 Base-Backbone interact. energy: -3.115 local terms energy: -195.495165 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -532.768652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.768652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.768652 (E_RNA) where: Base-Base interactions energy: -345.459 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.475 local terms energy: -186.835201 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -469.571460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.571460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.571460 (E_RNA) where: Base-Base interactions energy: -293.590 where: short stacking energy: -144.817 Base-Backbone interact. energy: -2.905 local terms energy: -173.076678 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -23.455 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -396.777777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.777777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.777777 (E_RNA) where: Base-Base interactions energy: -227.666 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.100 local terms energy: -169.011799 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -297.714787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.714787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.714787 (E_RNA) where: Base-Base interactions energy: -141.512 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.826 local terms energy: -155.376609 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -15.127 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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -274.642753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.642753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.642753 (E_RNA) where: Base-Base interactions energy: -151.984 where: short stacking energy: -86.802 Base-Backbone interact. energy: -0.646 local terms energy: -122.012476 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -1.145 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: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -253.731899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.731899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.731899 (E_RNA) where: Base-Base interactions energy: -128.204 where: short stacking energy: -88.321 Base-Backbone interact. energy: 1.802 local terms energy: -127.329719 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -6.286 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -760.635533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.635533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.635533 (E_RNA) where: Base-Base interactions energy: -500.731 where: short stacking energy: -244.038 Base-Backbone interact. energy: -0.718 local terms energy: -259.187063 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -75.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -685.035525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.035525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.035525 (E_RNA) where: Base-Base interactions energy: -447.190 where: short stacking energy: -191.807 Base-Backbone interact. energy: -0.425 local terms energy: -237.420747 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -52.252 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -628.224319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.224319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.224319 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -212.732 Base-Backbone interact. energy: -0.144 local terms energy: -222.112226 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -62.561 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -593.998817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.998817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998817 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -187.835 Base-Backbone interact. energy: 0.399 local terms energy: -204.025065 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -517.703211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.703211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.703211 (E_RNA) where: Base-Base interactions energy: -321.622 where: short stacking energy: -160.950 Base-Backbone interact. energy: -1.170 local terms energy: -194.911283 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -407.437427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.437427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.437427 (E_RNA) where: Base-Base interactions energy: -243.115 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.365 local terms energy: -163.957078 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -25.764 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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -432.183268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.183268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.183268 (E_RNA) where: Base-Base interactions energy: -271.370 where: short stacking energy: -120.089 Base-Backbone interact. energy: -1.900 local terms energy: -158.913631 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -277.499750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.499750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.499750 (E_RNA) where: Base-Base interactions energy: -132.657 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.892 local terms energy: -143.950885 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -15.715 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -262.254557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.254557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.254557 (E_RNA) where: Base-Base interactions energy: -130.572 where: short stacking energy: -82.432 Base-Backbone interact. energy: -1.834 local terms energy: -129.848408 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -6.400 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: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -198.885381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.885381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.885381 (E_RNA) where: Base-Base interactions energy: -73.760 where: short stacking energy: -72.485 Base-Backbone interact. energy: 0.296 local terms energy: -125.421590 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -752.280226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.280226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.280226 (E_RNA) where: Base-Base interactions energy: -501.314 where: short stacking energy: -233.730 Base-Backbone interact. energy: -1.653 local terms energy: -249.313912 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -65.688 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -670.916022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.916022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.916022 (E_RNA) where: Base-Base interactions energy: -446.933 where: short stacking energy: -197.916 Base-Backbone interact. energy: -1.156 local terms energy: -222.827246 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -616.834292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.834292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.834292 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -171.693 Base-Backbone interact. energy: -1.800 local terms energy: -199.835016 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -593.309465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309465 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -181.304 Base-Backbone interact. energy: -2.473 local terms energy: -218.910807 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -50.969 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -509.464607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.464607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464607 (E_RNA) where: Base-Base interactions energy: -322.073 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.666 local terms energy: -186.725908 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -43.505 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: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -423.388460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.388460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.388460 (E_RNA) where: Base-Base interactions energy: -241.725 where: short stacking energy: -146.686 Base-Backbone interact. energy: 0.031 local terms energy: -181.694289 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -35.498 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: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -392.244950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.244950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.244950 (E_RNA) where: Base-Base interactions energy: -248.151 where: short stacking energy: -118.318 Base-Backbone interact. energy: -3.544 local terms energy: -140.550448 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -22.340 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -294.501327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.501327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.501327 (E_RNA) where: Base-Base interactions energy: -151.864 where: short stacking energy: -81.786 Base-Backbone interact. energy: -0.346 local terms energy: -142.291315 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: 0.201 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -279.101991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.101991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.101991 (E_RNA) where: Base-Base interactions energy: -145.170 where: short stacking energy: -83.241 Base-Backbone interact. energy: -1.098 local terms energy: -132.834289 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -3.865 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -192.082545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.082545 (E_RNA) where: Base-Base interactions energy: -66.657 where: short stacking energy: -49.265 Base-Backbone interact. energy: -1.296 local terms energy: -124.129782 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: 8.186 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -754.545574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.545574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.545574 (E_RNA) where: Base-Base interactions energy: -496.742 where: short stacking energy: -235.556 Base-Backbone interact. energy: -1.993 local terms energy: -255.811431 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -665.700737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.700737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.700737 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -201.402 Base-Backbone interact. energy: -0.338 local terms energy: -223.900860 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -49.746 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: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -621.494934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.494934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.494934 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -170.341 Base-Backbone interact. energy: 0.606 local terms energy: -205.299292 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -575.963534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963534 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -169.363 Base-Backbone interact. energy: -1.709 local terms energy: -182.141996 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -489.315644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.315644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.315644 (E_RNA) where: Base-Base interactions energy: -306.356 where: short stacking energy: -149.993 Base-Backbone interact. energy: -1.334 local terms energy: -181.625284 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -410.356431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.356431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.356431 (E_RNA) where: Base-Base interactions energy: -228.907 where: short stacking energy: -138.422 Base-Backbone interact. energy: -1.773 local terms energy: -179.676444 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -411.904713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.904713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.904713 (E_RNA) where: Base-Base interactions energy: -261.818 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.373 local terms energy: -149.713606 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -16.386 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -307.099253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.099253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.099253 (E_RNA) where: Base-Base interactions energy: -156.754 where: short stacking energy: -101.958 Base-Backbone interact. energy: -0.833 local terms energy: -149.511617 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -2.600 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: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -283.331216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.331216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.331216 (E_RNA) where: Base-Base interactions energy: -141.334 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.416 local terms energy: -141.581406 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -16.685 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: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -231.028710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.028710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.028710 (E_RNA) where: Base-Base interactions energy: -80.393 where: short stacking energy: -68.619 Base-Backbone interact. energy: -0.855 local terms energy: -149.779922 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -771.676478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.676478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.676478 (E_RNA) where: Base-Base interactions energy: -517.541 where: short stacking energy: -233.343 Base-Backbone interact. energy: -0.801 local terms energy: -253.334590 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -75.451 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -654.790679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.790679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.790679 (E_RNA) where: Base-Base interactions energy: -443.969 where: short stacking energy: -208.104 Base-Backbone interact. energy: -0.260 local terms energy: -210.562056 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -52.494 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -655.956796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.956796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.956796 (E_RNA) where: Base-Base interactions energy: -457.728 where: short stacking energy: -192.336 Base-Backbone interact. energy: -0.852 local terms energy: -197.376777 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -552.765822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.765822 (E_RNA) where: Base-Base interactions energy: -349.849 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.531 local terms energy: -202.385876 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -512.370920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.370920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.370920 (E_RNA) where: Base-Base interactions energy: -301.479 where: short stacking energy: -169.845 Base-Backbone interact. energy: -1.433 local terms energy: -209.458728 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -32.804 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -434.491005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.491005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.491005 (E_RNA) where: Base-Base interactions energy: -264.122 where: short stacking energy: -130.517 Base-Backbone interact. energy: 0.007 local terms energy: -170.375698 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -22.279 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: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -379.736790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.736790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.736790 (E_RNA) where: Base-Base interactions energy: -234.581 where: short stacking energy: -97.162 Base-Backbone interact. energy: -0.143 local terms energy: -145.013270 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -7.056 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -293.766440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.766440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.766440 (E_RNA) where: Base-Base interactions energy: -147.758 where: short stacking energy: -102.795 Base-Backbone interact. energy: 0.133 local terms energy: -146.141135 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -7.858 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: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -216.403990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.403990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.403990 (E_RNA) where: Base-Base interactions energy: -77.820 where: short stacking energy: -59.258 Base-Backbone interact. energy: -0.127 local terms energy: -138.457130 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -6.753 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: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -254.954581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.954581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.954581 (E_RNA) where: Base-Base interactions energy: -118.543 where: short stacking energy: -83.007 Base-Backbone interact. energy: 0.110 local terms energy: -136.521652 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -6.061 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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -754.559136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.559136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.559136 (E_RNA) where: Base-Base interactions energy: -489.668 where: short stacking energy: -241.817 Base-Backbone interact. energy: -0.062 local terms energy: -264.829272 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -46.162 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -680.760651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.760651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.760651 (E_RNA) where: Base-Base interactions energy: -451.526 where: short stacking energy: -197.100 Base-Backbone interact. energy: -3.600 local terms energy: -225.634973 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -615.017364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.017364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.017364 (E_RNA) where: Base-Base interactions energy: -403.041 where: short stacking energy: -190.600 Base-Backbone interact. energy: 0.635 local terms energy: -212.611660 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -49.500 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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -565.610634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610634 (E_RNA) where: Base-Base interactions energy: -366.776 where: short stacking energy: -172.239 Base-Backbone interact. energy: -1.023 local terms energy: -197.811865 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -456.158293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.158293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.158293 (E_RNA) where: Base-Base interactions energy: -276.019 where: short stacking energy: -161.439 Base-Backbone interact. energy: 0.017 local terms energy: -180.156106 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -433.813728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.813728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.813728 (E_RNA) where: Base-Base interactions energy: -261.982 where: short stacking energy: -141.737 Base-Backbone interact. energy: -1.142 local terms energy: -170.689805 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -330.943977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.943977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.943977 (E_RNA) where: Base-Base interactions energy: -161.047 where: short stacking energy: -99.030 Base-Backbone interact. energy: -3.990 local terms energy: -165.907400 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -13.347 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: 57 Temperature: 1.250000 Total energy: -257.463803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.463803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.463803 (E_RNA) where: Base-Base interactions energy: -113.694 where: short stacking energy: -83.697 Base-Backbone interact. energy: 0.274 local terms energy: -144.043096 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -0.257 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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -267.769223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.769223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.769223 (E_RNA) where: Base-Base interactions energy: -122.389 where: short stacking energy: -75.286 Base-Backbone interact. energy: -0.690 local terms energy: -144.690143 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: 9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -260.799522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.799522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.799522 (E_RNA) where: Base-Base interactions energy: -122.543 where: short stacking energy: -84.314 Base-Backbone interact. energy: -1.868 local terms energy: -136.388697 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: 1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -756.125611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.125611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.125611 (E_RNA) where: Base-Base interactions energy: -496.881 where: short stacking energy: -251.208 Base-Backbone interact. energy: -1.321 local terms energy: -257.924358 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -71.283 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -672.323866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.323866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.323866 (E_RNA) where: Base-Base interactions energy: -462.182 where: short stacking energy: -208.417 Base-Backbone interact. energy: -0.599 local terms energy: -209.543588 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -612.468278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.468278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.468278 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -190.998 Base-Backbone interact. energy: 0.942 local terms energy: -192.019382 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -45.491 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -589.814264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.814264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.814264 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -179.221 Base-Backbone interact. energy: -0.892 local terms energy: -204.714998 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -469.116679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.116679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.116679 (E_RNA) where: Base-Base interactions energy: -273.739 where: short stacking energy: -145.451 Base-Backbone interact. energy: -1.241 local terms energy: -194.136631 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -38.873 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -482.718045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.718045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.718045 (E_RNA) where: Base-Base interactions energy: -287.010 where: short stacking energy: -159.177 Base-Backbone interact. energy: -1.282 local terms energy: -194.425813 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -252.573636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.573636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.573636 (E_RNA) where: Base-Base interactions energy: -125.384 where: short stacking energy: -90.040 Base-Backbone interact. energy: 0.399 local terms energy: -127.588513 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -327.576193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.576193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.576193 (E_RNA) where: Base-Base interactions energy: -183.865 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.354 local terms energy: -143.357079 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -274.197682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.197682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.197682 (E_RNA) where: Base-Base interactions energy: -141.054 where: short stacking energy: -72.618 Base-Backbone interact. energy: 0.571 local terms energy: -133.714282 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -4.283 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: 58 Temperature: 1.350000 Total energy: -198.528456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.528456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.528456 (E_RNA) where: Base-Base interactions energy: -80.941 where: short stacking energy: -52.685 Base-Backbone interact. energy: -0.817 local terms energy: -116.770000 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: 12.787 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -760.070389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.070389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.070389 (E_RNA) where: Base-Base interactions energy: -502.625 where: short stacking energy: -234.520 Base-Backbone interact. energy: -0.747 local terms energy: -256.698675 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -680.742804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.742804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.742804 (E_RNA) where: Base-Base interactions energy: -456.273 where: short stacking energy: -206.437 Base-Backbone interact. energy: -0.937 local terms energy: -223.532543 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -28.340 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: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -633.578694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.578694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.578694 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -200.497 Base-Backbone interact. energy: -1.694 local terms energy: -224.530579 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -58.297 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -592.600048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600048 (E_RNA) where: Base-Base interactions energy: -372.146 where: short stacking energy: -195.393 Base-Backbone interact. energy: -0.132 local terms energy: -220.321561 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -57.212 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: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -446.929257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.929257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.929257 (E_RNA) where: Base-Base interactions energy: -262.996 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.203 local terms energy: -183.730975 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -462.030119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.030119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.030119 (E_RNA) where: Base-Base interactions energy: -292.875 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.787 local terms energy: -168.368274 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -30.985 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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -256.928115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.928115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.928115 (E_RNA) where: Base-Base interactions energy: -106.269 where: short stacking energy: -99.646 Base-Backbone interact. energy: 0.817 local terms energy: -151.475678 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -12.585 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: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -272.139849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.139849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.139849 (E_RNA) where: Base-Base interactions energy: -124.374 where: short stacking energy: -89.445 Base-Backbone interact. energy: -0.625 local terms energy: -147.141185 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -6.669 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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -327.540749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.540749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.540749 (E_RNA) where: Base-Base interactions energy: -175.030 where: short stacking energy: -104.088 Base-Backbone interact. energy: -0.934 local terms energy: -151.576682 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -21.439 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -197.862998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.862998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.862998 (E_RNA) where: Base-Base interactions energy: -67.497 where: short stacking energy: -57.283 Base-Backbone interact. energy: 0.494 local terms energy: -130.860542 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: 8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -781.193663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.193663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.193663 (E_RNA) where: Base-Base interactions energy: -525.841 where: short stacking energy: -249.967 Base-Backbone interact. energy: -0.669 local terms energy: -254.683775 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -76.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -667.210401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.210401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.210401 (E_RNA) where: Base-Base interactions energy: -451.918 where: short stacking energy: -196.286 Base-Backbone interact. energy: -1.557 local terms energy: -213.736043 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -596.542631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542631 (E_RNA) where: Base-Base interactions energy: -378.050 where: short stacking energy: -201.020 Base-Backbone interact. energy: 2.934 local terms energy: -221.426806 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -55.374 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: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -585.655945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655945 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -177.202 Base-Backbone interact. energy: -1.838 local terms energy: -194.110582 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -41.612 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -486.547378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.547378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.547378 (E_RNA) where: Base-Base interactions energy: -292.207 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.641 local terms energy: -193.699487 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -432.539426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.539426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.539426 (E_RNA) where: Base-Base interactions energy: -252.484 where: short stacking energy: -135.932 Base-Backbone interact. energy: -2.549 local terms energy: -177.506854 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -27.499 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -266.058194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.058194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.058194 (E_RNA) where: Base-Base interactions energy: -128.607 where: short stacking energy: -98.660 Base-Backbone interact. energy: 4.055 local terms energy: -141.505483 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -8.080 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -261.551719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.551719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.551719 (E_RNA) where: Base-Base interactions energy: -117.825 where: short stacking energy: -88.948 Base-Backbone interact. energy: -1.721 local terms energy: -142.006194 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -291.337586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.337586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.337586 (E_RNA) where: Base-Base interactions energy: -141.305 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.790 local terms energy: -149.242854 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -24.274 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: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -198.994002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.994002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.994002 (E_RNA) where: Base-Base interactions energy: -83.077 where: short stacking energy: -54.070 Base-Backbone interact. energy: -1.469 local terms energy: -114.448324 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: 17.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -775.601235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.601235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.601235 (E_RNA) where: Base-Base interactions energy: -511.765 where: short stacking energy: -243.584 Base-Backbone interact. energy: -0.156 local terms energy: -263.679547 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -71.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -671.986873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.986873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.986873 (E_RNA) where: Base-Base interactions energy: -445.445 where: short stacking energy: -200.002 Base-Backbone interact. energy: -1.473 local terms energy: -225.069041 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -59.086 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -609.094645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.094645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.094645 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -188.574 Base-Backbone interact. energy: -1.045 local terms energy: -205.387278 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -48.059 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -497.970670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.970670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.970670 (E_RNA) where: Base-Base interactions energy: -298.241 where: short stacking energy: -160.359 Base-Backbone interact. energy: -1.429 local terms energy: -198.300864 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -25.875 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -575.383720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.383720 (E_RNA) where: Base-Base interactions energy: -382.026 where: short stacking energy: -152.730 Base-Backbone interact. energy: -1.352 local terms energy: -192.006293 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -35.441 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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -441.907110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.907110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.907110 (E_RNA) where: Base-Base interactions energy: -258.550 where: short stacking energy: -135.921 Base-Backbone interact. energy: 1.619 local terms energy: -184.976825 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -263.489790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.489790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.489790 (E_RNA) where: Base-Base interactions energy: -118.982 where: short stacking energy: -110.256 Base-Backbone interact. energy: 2.101 local terms energy: -146.608561 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -331.569665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.569665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.569665 (E_RNA) where: Base-Base interactions energy: -173.262 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.740 local terms energy: -157.567426 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -247.401588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.401588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.401588 (E_RNA) where: Base-Base interactions energy: -106.027 where: short stacking energy: -80.830 Base-Backbone interact. energy: 0.281 local terms energy: -141.655640 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -3.638 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -214.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.499647 (E_RNA) where: Base-Base interactions energy: -81.840 where: short stacking energy: -67.226 Base-Backbone interact. energy: 1.273 local terms energy: -133.932629 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: 1.272 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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -754.368338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.368338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.368338 (E_RNA) where: Base-Base interactions energy: -517.935 where: short stacking energy: -234.729 Base-Backbone interact. energy: -1.437 local terms energy: -234.995854 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -687.581913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.581913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.581913 (E_RNA) where: Base-Base interactions energy: -456.630 where: short stacking energy: -218.961 Base-Backbone interact. energy: 0.096 local terms energy: -231.047461 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -616.341580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.341580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.341580 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -171.553 Base-Backbone interact. energy: 0.308 local terms energy: -202.762678 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -48.567 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: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -515.952136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.952136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.952136 (E_RNA) where: Base-Base interactions energy: -321.167 where: short stacking energy: -170.934 Base-Backbone interact. energy: -1.399 local terms energy: -193.386670 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -41.815 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -584.637976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637976 (E_RNA) where: Base-Base interactions energy: -368.230 where: short stacking energy: -169.874 Base-Backbone interact. energy: -2.216 local terms energy: -214.192147 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -478.309568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.309568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.309568 (E_RNA) where: Base-Base interactions energy: -283.358 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.670 local terms energy: -194.281492 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -39.520 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -356.155039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.155039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.155039 (E_RNA) where: Base-Base interactions energy: -227.887 where: short stacking energy: -114.677 Base-Backbone interact. energy: -1.153 local terms energy: -127.115298 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -15.877 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -245.392082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.392082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.392082 (E_RNA) where: Base-Base interactions energy: -115.514 where: short stacking energy: -95.872 Base-Backbone interact. energy: -0.900 local terms energy: -128.978254 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -10.376 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -247.940233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.940233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.940233 (E_RNA) where: Base-Base interactions energy: -113.413 where: short stacking energy: -75.983 Base-Backbone interact. energy: 0.833 local terms energy: -135.359634 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -2.282 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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -205.936969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.936969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.936969 (E_RNA) where: Base-Base interactions energy: -71.831 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.285 local terms energy: -133.820774 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -753.119606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.119606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.119606 (E_RNA) where: Base-Base interactions energy: -508.133 where: short stacking energy: -238.804 Base-Backbone interact. energy: -0.581 local terms energy: -244.405093 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -73.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -686.681091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.681091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.681091 (E_RNA) where: Base-Base interactions energy: -458.894 where: short stacking energy: -208.218 Base-Backbone interact. energy: -1.455 local terms energy: -226.331536 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -62.650 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -601.283006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.283006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283006 (E_RNA) where: Base-Base interactions energy: -382.405 where: short stacking energy: -192.774 Base-Backbone interact. energy: -2.323 local terms energy: -216.555019 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -49.896 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -510.484229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.484229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.484229 (E_RNA) where: Base-Base interactions energy: -330.410 where: short stacking energy: -161.770 Base-Backbone interact. energy: -1.052 local terms energy: -179.022063 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -527.629724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.629724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.629724 (E_RNA) where: Base-Base interactions energy: -335.256 where: short stacking energy: -177.240 Base-Backbone interact. energy: -0.182 local terms energy: -192.192410 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -455.030018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.030018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.030018 (E_RNA) where: Base-Base interactions energy: -279.665 where: short stacking energy: -145.530 Base-Backbone interact. energy: -1.003 local terms energy: -174.362120 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -26.929 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: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -399.113492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.113492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.113492 (E_RNA) where: Base-Base interactions energy: -236.321 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.936 local terms energy: -161.856602 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -17.749 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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -253.850631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.850631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.850631 (E_RNA) where: Base-Base interactions energy: -126.069 where: short stacking energy: -66.822 Base-Backbone interact. energy: 1.398 local terms energy: -129.179197 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: 5.464 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: 63 Temperature: 1.300000 Total energy: -220.263277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.263277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.263277 (E_RNA) where: Base-Base interactions energy: -80.285 where: short stacking energy: -75.088 Base-Backbone interact. energy: -0.634 local terms energy: -139.343575 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -5.066 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -186.722462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.722462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.722462 (E_RNA) where: Base-Base interactions energy: -66.913 where: short stacking energy: -65.909 Base-Backbone interact. energy: -1.229 local terms energy: -118.580716 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: 2.734 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -747.763360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.763360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.763360 (E_RNA) where: Base-Base interactions energy: -494.324 where: short stacking energy: -230.546 Base-Backbone interact. energy: -0.292 local terms energy: -253.147191 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -71.283 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -686.192858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.192858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.192858 (E_RNA) where: Base-Base interactions energy: -449.503 where: short stacking energy: -222.454 Base-Backbone interact. energy: -0.495 local terms energy: -236.194899 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -636.141605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.141605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.141605 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -204.994 Base-Backbone interact. energy: -1.542 local terms energy: -225.580892 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -57.408 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -516.546667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.546667 (E_RNA) where: Base-Base interactions energy: -308.816 where: short stacking energy: -150.538 Base-Backbone interact. energy: -1.399 local terms energy: -206.331336 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -43.783 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -516.010304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.010304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.010304 (E_RNA) where: Base-Base interactions energy: -326.107 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.603 local terms energy: -189.300060 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -39.267 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -477.090310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.090310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090310 (E_RNA) where: Base-Base interactions energy: -306.438 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.599 local terms energy: -170.054027 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -395.150798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.150798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.150798 (E_RNA) where: Base-Base interactions energy: -229.625 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.516 local terms energy: -165.009892 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -338.091377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.091377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.091377 (E_RNA) where: Base-Base interactions energy: -182.773 where: short stacking energy: -106.224 Base-Backbone interact. energy: 0.472 local terms energy: -155.789787 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -7.146 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -233.578765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.578765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.578765 (E_RNA) where: Base-Base interactions energy: -117.270 where: short stacking energy: -69.216 Base-Backbone interact. energy: -0.609 local terms energy: -115.699792 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -2.478 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: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -243.532825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.532825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.532825 (E_RNA) where: Base-Base interactions energy: -123.593 where: short stacking energy: -72.431 Base-Backbone interact. energy: 1.201 local terms energy: -121.140417 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -2.502 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -749.242205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.242205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.242205 (E_RNA) where: Base-Base interactions energy: -500.567 where: short stacking energy: -243.840 Base-Backbone interact. energy: -0.270 local terms energy: -248.405867 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -69.429 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -680.249257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.249257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.249257 (E_RNA) where: Base-Base interactions energy: -459.980 where: short stacking energy: -199.639 Base-Backbone interact. energy: -1.131 local terms energy: -219.138120 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -56.308 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -639.875344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.875344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.875344 (E_RNA) where: Base-Base interactions energy: -412.077 where: short stacking energy: -195.112 Base-Backbone interact. energy: -1.745 local terms energy: -226.053582 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -61.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -556.401878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.401878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.401878 (E_RNA) where: Base-Base interactions energy: -350.920 where: short stacking energy: -190.994 Base-Backbone interact. energy: 0.486 local terms energy: -205.967360 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -40.454 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -511.176775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.176775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.176775 (E_RNA) where: Base-Base interactions energy: -319.459 where: short stacking energy: -155.222 Base-Backbone interact. energy: 2.616 local terms energy: -194.333670 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -427.881363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.881363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.881363 (E_RNA) where: Base-Base interactions energy: -251.421 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.763 local terms energy: -175.697711 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -29.095 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: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -375.641409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.641409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.641409 (E_RNA) where: Base-Base interactions energy: -207.333 where: short stacking energy: -128.501 Base-Backbone interact. energy: -1.112 local terms energy: -167.196858 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -22.787 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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -315.970972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.970972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.970972 (E_RNA) where: Base-Base interactions energy: -169.116 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.630 local terms energy: -146.224800 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -6.664 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -245.242531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.242531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.242531 (E_RNA) where: Base-Base interactions energy: -116.574 where: short stacking energy: -62.346 Base-Backbone interact. energy: -1.457 local terms energy: -127.211593 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -0.277 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: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -223.359940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.359940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.359940 (E_RNA) where: Base-Base interactions energy: -77.207 where: short stacking energy: -77.207 Base-Backbone interact. energy: -0.789 local terms energy: -145.363963 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -22.522 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: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -776.364209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.364209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.364209 (E_RNA) where: Base-Base interactions energy: -508.491 where: short stacking energy: -239.283 Base-Backbone interact. energy: -1.240 local terms energy: -266.633698 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -37.796 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -693.322616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.322616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.322616 (E_RNA) where: Base-Base interactions energy: -456.780 where: short stacking energy: -222.443 Base-Backbone interact. energy: -1.162 local terms energy: -235.381038 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -62.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -632.962103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.962103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.962103 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -201.778 Base-Backbone interact. energy: -0.569 local terms energy: -221.014673 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -543.165657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.165657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.165657 (E_RNA) where: Base-Base interactions energy: -347.512 where: short stacking energy: -168.330 Base-Backbone interact. energy: 0.346 local terms energy: -195.999048 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -30.783 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -477.591968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.591968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.591968 (E_RNA) where: Base-Base interactions energy: -278.468 where: short stacking energy: -161.268 Base-Backbone interact. energy: -1.099 local terms energy: -198.024787 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -36.282 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -445.797497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.797497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.797497 (E_RNA) where: Base-Base interactions energy: -279.620 where: short stacking energy: -147.002 Base-Backbone interact. energy: -0.871 local terms energy: -165.307012 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -389.682548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.682548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.682548 (E_RNA) where: Base-Base interactions energy: -227.954 where: short stacking energy: -127.277 Base-Backbone interact. energy: 2.056 local terms energy: -163.783835 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -279.007066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.007066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.007066 (E_RNA) where: Base-Base interactions energy: -138.351 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.511 local terms energy: -140.145125 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: 3.089 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: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -224.791370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.791370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.791370 (E_RNA) where: Base-Base interactions energy: -75.667 where: short stacking energy: -66.192 Base-Backbone interact. energy: -1.423 local terms energy: -147.701579 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: 2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -218.882941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.882941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.882941 (E_RNA) where: Base-Base interactions energy: -99.738 where: short stacking energy: -74.578 Base-Backbone interact. energy: 3.322 local terms energy: -122.467036 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -778.971123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.971123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.971123 (E_RNA) where: Base-Base interactions energy: -533.914 where: short stacking energy: -245.608 Base-Backbone interact. energy: -0.238 local terms energy: -244.818852 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -683.015236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.015236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.015236 (E_RNA) where: Base-Base interactions energy: -461.984 where: short stacking energy: -200.912 Base-Backbone interact. energy: -0.945 local terms energy: -220.085939 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -57.954 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -631.635725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.635725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.635725 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -210.513 Base-Backbone interact. energy: -0.467 local terms energy: -224.961001 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -55.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -549.190298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.190298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.190298 (E_RNA) where: Base-Base interactions energy: -340.597 where: short stacking energy: -177.941 Base-Backbone interact. energy: -1.357 local terms energy: -207.236977 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -43.735 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -466.559724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.559724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.559724 (E_RNA) where: Base-Base interactions energy: -268.539 where: short stacking energy: -144.148 Base-Backbone interact. energy: 0.509 local terms energy: -198.529347 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -33.505 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: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -471.283328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.283328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.283328 (E_RNA) where: Base-Base interactions energy: -291.795 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.890 local terms energy: -178.598437 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -34.591 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: 67 Temperature: 1.200000 Total energy: -383.835393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.835393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.835393 (E_RNA) where: Base-Base interactions energy: -232.036 where: short stacking energy: -117.598 Base-Backbone interact. energy: -1.504 local terms energy: -150.295318 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -11.919 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: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -328.210969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.210969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.210969 (E_RNA) where: Base-Base interactions energy: -170.645 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.674 local terms energy: -156.892271 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -235.745618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.745618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.745618 (E_RNA) where: Base-Base interactions energy: -101.721 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.319 local terms energy: -133.706036 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -6.481 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: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -229.330517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.330517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.330517 (E_RNA) where: Base-Base interactions energy: -123.059 where: short stacking energy: -77.507 Base-Backbone interact. energy: -0.564 local terms energy: -105.707840 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: 4.502 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -727.316810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.316810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.316810 (E_RNA) where: Base-Base interactions energy: -476.553 where: short stacking energy: -223.519 Base-Backbone interact. energy: -2.743 local terms energy: -248.021665 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -747.703909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.703909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.703909 (E_RNA) where: Base-Base interactions energy: -507.720 where: short stacking energy: -242.989 Base-Backbone interact. energy: -0.291 local terms energy: -239.693179 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -72.501 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -624.207835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.207835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.207835 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -209.308 Base-Backbone interact. energy: -0.503 local terms energy: -223.798942 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -51.437 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: 68 Temperature: 1.050000 Total energy: -571.963491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.963491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.963491 (E_RNA) where: Base-Base interactions energy: -354.164 where: short stacking energy: -192.578 Base-Backbone interact. energy: -0.917 local terms energy: -216.881584 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -45.232 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -551.135972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.135972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135972 (E_RNA) where: Base-Base interactions energy: -363.054 where: short stacking energy: -179.232 Base-Backbone interact. energy: -0.811 local terms energy: -187.271018 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -437.568329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.568329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.568329 (E_RNA) where: Base-Base interactions energy: -280.732 where: short stacking energy: -150.643 Base-Backbone interact. energy: 3.345 local terms energy: -160.181635 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -395.100877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100877 (E_RNA) where: Base-Base interactions energy: -226.449 where: short stacking energy: -132.809 Base-Backbone interact. energy: -2.093 local terms energy: -166.558881 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -308.019240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.019240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.019240 (E_RNA) where: Base-Base interactions energy: -158.980 where: short stacking energy: -92.495 Base-Backbone interact. energy: 3.804 local terms energy: -152.843584 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -18.132 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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -255.583208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.583208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.583208 (E_RNA) where: Base-Base interactions energy: -125.444 where: short stacking energy: -65.714 Base-Backbone interact. energy: 2.400 local terms energy: -132.538814 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: 7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -209.407605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.407605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.407605 (E_RNA) where: Base-Base interactions energy: -80.905 where: short stacking energy: -73.563 Base-Backbone interact. energy: -1.286 local terms energy: -127.216666 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: 0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -719.886710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.886710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.886710 (E_RNA) where: Base-Base interactions energy: -478.665 where: short stacking energy: -207.076 Base-Backbone interact. energy: -2.074 local terms energy: -239.147948 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -54.791 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -749.111455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.111455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.111455 (E_RNA) where: Base-Base interactions energy: -488.428 where: short stacking energy: -248.494 Base-Backbone interact. energy: -0.760 local terms energy: -259.923449 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -78.055 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -636.587731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.587731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.587731 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -206.608 Base-Backbone interact. energy: -2.237 local terms energy: -218.922524 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -568.559046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.559046 (E_RNA) where: Base-Base interactions energy: -360.253 where: short stacking energy: -190.023 Base-Backbone interact. energy: -1.095 local terms energy: -207.211542 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -514.039809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.039809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039809 (E_RNA) where: Base-Base interactions energy: -322.525 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.597 local terms energy: -190.918156 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -38.129 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -459.705980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.705980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.705980 (E_RNA) where: Base-Base interactions energy: -269.857 where: short stacking energy: -131.987 Base-Backbone interact. energy: -1.419 local terms energy: -188.430114 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -20.639 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: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -380.800219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.800219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.800219 (E_RNA) where: Base-Base interactions energy: -221.215 where: short stacking energy: -129.186 Base-Backbone interact. energy: -0.619 local terms energy: -158.966273 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -238.246774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.246774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.246774 (E_RNA) where: Base-Base interactions energy: -98.800 where: short stacking energy: -78.181 Base-Backbone interact. energy: -0.535 local terms energy: -138.911406 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -1.870 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -269.951864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.951864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.951864 (E_RNA) where: Base-Base interactions energy: -143.980 where: short stacking energy: -92.134 Base-Backbone interact. energy: 1.514 local terms energy: -127.486089 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -23.547 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -203.771539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.771539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.771539 (E_RNA) where: Base-Base interactions energy: -68.090 where: short stacking energy: -64.055 Base-Backbone interact. energy: -0.229 local terms energy: -135.453109 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -2.763 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: 70 Temperature: 0.900000 Total energy: -752.890978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.890978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.890978 (E_RNA) where: Base-Base interactions energy: -504.468 where: short stacking energy: -237.836 Base-Backbone interact. energy: -1.782 local terms energy: -246.641271 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -68.149 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -687.332954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.332954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.332954 (E_RNA) where: Base-Base interactions energy: -463.115 where: short stacking energy: -209.551 Base-Backbone interact. energy: -3.156 local terms energy: -221.061563 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -643.704440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.704440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.704440 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -203.730 Base-Backbone interact. energy: -0.245 local terms energy: -225.065938 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -57.156 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -538.300675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.300675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.300675 (E_RNA) where: Base-Base interactions energy: -345.268 where: short stacking energy: -175.112 Base-Backbone interact. energy: -1.465 local terms energy: -191.567908 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -477.135537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.135537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.135537 (E_RNA) where: Base-Base interactions energy: -305.079 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.713 local terms energy: -171.343048 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -25.278 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: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -479.553294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.553294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.553294 (E_RNA) where: Base-Base interactions energy: -309.200 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.582 local terms energy: -169.771176 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -34.835 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: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -349.722933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.722933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.722933 (E_RNA) where: Base-Base interactions energy: -180.351 where: short stacking energy: -102.106 Base-Backbone interact. energy: 0.494 local terms energy: -169.866506 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -19.490 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -233.652630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.652630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.652630 (E_RNA) where: Base-Base interactions energy: -110.569 where: short stacking energy: -92.160 Base-Backbone interact. energy: 2.396 local terms energy: -125.479146 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: 0.928 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: 70 Temperature: 1.300000 Total energy: -284.509094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.509094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.509094 (E_RNA) where: Base-Base interactions energy: -132.634 where: short stacking energy: -86.115 Base-Backbone interact. energy: -0.545 local terms energy: -151.330336 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -11.076 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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -205.263019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.263019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.263019 (E_RNA) where: Base-Base interactions energy: -82.287 where: short stacking energy: -76.986 Base-Backbone interact. energy: -1.275 local terms energy: -121.700932 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -5.176 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -761.287615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.287615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.287615 (E_RNA) where: Base-Base interactions energy: -515.902 where: short stacking energy: -241.074 Base-Backbone interact. energy: 1.205 local terms energy: -246.590869 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -69.942 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -692.779348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.779348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.779348 (E_RNA) where: Base-Base interactions energy: -461.198 where: short stacking energy: -216.052 Base-Backbone interact. energy: -2.597 local terms energy: -228.984344 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -59.269 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: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -619.585796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.585796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.585796 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -181.541 Base-Backbone interact. energy: -2.261 local terms energy: -215.860356 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -547.618067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.618067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618067 (E_RNA) where: Base-Base interactions energy: -345.068 where: short stacking energy: -172.442 Base-Backbone interact. energy: -1.809 local terms energy: -200.741487 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -510.967411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.967411 (E_RNA) where: Base-Base interactions energy: -328.134 where: short stacking energy: -152.687 Base-Backbone interact. energy: -2.072 local terms energy: -180.761832 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -45.642 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -488.297937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.297937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297937 (E_RNA) where: Base-Base interactions energy: -313.606 where: short stacking energy: -147.540 Base-Backbone interact. energy: -1.572 local terms energy: -173.120473 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -26.762 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: 71 Temperature: 1.200000 Total energy: -341.899428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.899428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.899428 (E_RNA) where: Base-Base interactions energy: -174.178 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.461 local terms energy: -167.259951 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -16.678 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -273.056137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.056137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.056137 (E_RNA) where: Base-Base interactions energy: -122.629 where: short stacking energy: -90.622 Base-Backbone interact. energy: -1.095 local terms energy: -149.332801 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -269.414003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.414003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.414003 (E_RNA) where: Base-Base interactions energy: -128.620 where: short stacking energy: -90.176 Base-Backbone interact. energy: -1.059 local terms energy: -139.735105 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -4.624 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: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -203.089140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.089140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.089140 (E_RNA) where: Base-Base interactions energy: -58.128 where: short stacking energy: -50.799 Base-Backbone interact. energy: -1.016 local terms energy: -143.945349 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: 2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -756.682183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.682183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.682183 (E_RNA) where: Base-Base interactions energy: -494.868 where: short stacking energy: -242.315 Base-Backbone interact. energy: -0.896 local terms energy: -260.918234 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -74.379 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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -670.384915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.384915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.384915 (E_RNA) where: Base-Base interactions energy: -440.590 where: short stacking energy: -199.357 Base-Backbone interact. energy: -0.404 local terms energy: -229.390496 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -625.022435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.022435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.022435 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -198.566 Base-Backbone interact. energy: -1.025 local terms energy: -227.024924 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -527.697328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.697328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697328 (E_RNA) where: Base-Base interactions energy: -330.803 where: short stacking energy: -162.055 Base-Backbone interact. energy: -1.814 local terms energy: -195.080344 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -37.678 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -497.465930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.465930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.465930 (E_RNA) where: Base-Base interactions energy: -305.328 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.788 local terms energy: -191.349802 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -33.960 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -482.621382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.621382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.621382 (E_RNA) where: Base-Base interactions energy: -288.683 where: short stacking energy: -151.711 Base-Backbone interact. energy: -1.985 local terms energy: -191.952436 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -20.098 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -307.558330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.558330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.558330 (E_RNA) where: Base-Base interactions energy: -147.612 where: short stacking energy: -98.414 Base-Backbone interact. energy: -0.504 local terms energy: -159.442711 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -11.705 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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -278.011414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.011414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.011414 (E_RNA) where: Base-Base interactions energy: -121.006 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.949 local terms energy: -156.056327 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -9.362 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: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -277.252471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.252471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.252471 (E_RNA) where: Base-Base interactions energy: -145.357 where: short stacking energy: -85.885 Base-Backbone interact. energy: 1.794 local terms energy: -133.689453 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -209.390580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.390580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.390580 (E_RNA) where: Base-Base interactions energy: -76.408 where: short stacking energy: -74.696 Base-Backbone interact. energy: -1.166 local terms energy: -131.816383 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -1.463 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -769.688677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.688677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.688677 (E_RNA) where: Base-Base interactions energy: -529.290 where: short stacking energy: -243.477 Base-Backbone interact. energy: -0.945 local terms energy: -239.453509 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -73.110 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -680.173611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.173611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.173611 (E_RNA) where: Base-Base interactions energy: -462.743 where: short stacking energy: -219.044 Base-Backbone interact. energy: -1.046 local terms energy: -216.384208 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -58.846 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: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -632.946476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.946476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.946476 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -196.577 Base-Backbone interact. energy: -1.041 local terms energy: -227.974505 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -59.199 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -531.793229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.793229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.793229 (E_RNA) where: Base-Base interactions energy: -341.523 where: short stacking energy: -157.161 Base-Backbone interact. energy: 0.449 local terms energy: -190.719357 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -32.888 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: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -562.596765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.596765 (E_RNA) where: Base-Base interactions energy: -338.295 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.657 local terms energy: -223.644466 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -48.440 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -456.390035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.390035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.390035 (E_RNA) where: Base-Base interactions energy: -276.286 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.167 local terms energy: -179.936333 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -322.687203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.687203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.687203 (E_RNA) where: Base-Base interactions energy: -159.029 where: short stacking energy: -97.698 Base-Backbone interact. energy: -0.487 local terms energy: -163.171696 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -7.225 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -288.764938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.764938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.764938 (E_RNA) where: Base-Base interactions energy: -152.379 where: short stacking energy: -98.761 Base-Backbone interact. energy: -2.344 local terms energy: -134.041450 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -8.564 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -270.313014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.313014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.313014 (E_RNA) where: Base-Base interactions energy: -141.364 where: short stacking energy: -72.297 Base-Backbone interact. energy: 0.091 local terms energy: -129.040151 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -198.764950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.764950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.764950 (E_RNA) where: Base-Base interactions energy: -76.258 where: short stacking energy: -73.259 Base-Backbone interact. energy: -0.798 local terms energy: -121.709296 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -3.899 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: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -762.346347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.346347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.346347 (E_RNA) where: Base-Base interactions energy: -504.149 where: short stacking energy: -235.612 Base-Backbone interact. energy: -2.703 local terms energy: -255.494577 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -72.221 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -671.845614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.845614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.845614 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -225.214 Base-Backbone interact. energy: -0.506 local terms energy: -237.914642 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -620.513148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.513148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.513148 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -215.701 Base-Backbone interact. energy: -4.384 local terms energy: -209.966300 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -526.655232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.655232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.655232 (E_RNA) where: Base-Base interactions energy: -318.677 where: short stacking energy: -145.826 Base-Backbone interact. energy: 0.802 local terms energy: -208.780795 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -513.166031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.166031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.166031 (E_RNA) where: Base-Base interactions energy: -326.585 where: short stacking energy: -158.499 Base-Backbone interact. energy: -1.068 local terms energy: -185.512793 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -38.693 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -471.084954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.084954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.084954 (E_RNA) where: Base-Base interactions energy: -298.147 where: short stacking energy: -149.659 Base-Backbone interact. energy: -1.041 local terms energy: -171.897157 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -354.348660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.348660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.348660 (E_RNA) where: Base-Base interactions energy: -167.805 where: short stacking energy: -94.275 Base-Backbone interact. energy: -2.610 local terms energy: -183.934463 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -17.693 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: 74 Temperature: 1.250000 Total energy: -245.775438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.775438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.775438 (E_RNA) where: Base-Base interactions energy: -113.906 where: short stacking energy: -75.920 Base-Backbone interact. energy: -0.412 local terms energy: -131.457016 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: 8.076 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: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -261.311081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.311081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.311081 (E_RNA) where: Base-Base interactions energy: -116.145 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.436 local terms energy: -144.730332 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -7.491 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: 74 Temperature: 1.350000 Total energy: -197.413758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.413758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.413758 (E_RNA) where: Base-Base interactions energy: -65.070 where: short stacking energy: -65.526 Base-Backbone interact. energy: 1.958 local terms energy: -134.302070 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -10.118 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: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -752.984903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.984903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.984903 (E_RNA) where: Base-Base interactions energy: -497.401 where: short stacking energy: -227.818 Base-Backbone interact. energy: 0.883 local terms energy: -256.466833 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -70.348 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -693.626066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.626066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.626066 (E_RNA) where: Base-Base interactions energy: -454.272 where: short stacking energy: -216.884 Base-Backbone interact. energy: -2.612 local terms energy: -236.742107 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -62.477 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: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -645.796558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.796558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.796558 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -216.638 Base-Backbone interact. energy: -1.755 local terms energy: -216.921374 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -56.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -508.700138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.700138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.700138 (E_RNA) where: Base-Base interactions energy: -317.520 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.635 local terms energy: -190.545401 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -500.292627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.292627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.292627 (E_RNA) where: Base-Base interactions energy: -299.460 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.426 local terms energy: -200.406907 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -514.673114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.673114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.673114 (E_RNA) where: Base-Base interactions energy: -328.753 where: short stacking energy: -149.476 Base-Backbone interact. energy: -1.729 local terms energy: -184.191667 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -342.123856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.123856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.123856 (E_RNA) where: Base-Base interactions energy: -172.668 where: short stacking energy: -112.463 Base-Backbone interact. energy: -1.618 local terms energy: -167.837356 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -326.238869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.238869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.238869 (E_RNA) where: Base-Base interactions energy: -176.786 where: short stacking energy: -105.441 Base-Backbone interact. energy: -1.934 local terms energy: -147.518906 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -20.565 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: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -238.868747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.868747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.868747 (E_RNA) where: Base-Base interactions energy: -97.063 where: short stacking energy: -90.447 Base-Backbone interact. energy: -1.239 local terms energy: -140.566227 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -225.519766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.519766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.519766 (E_RNA) where: Base-Base interactions energy: -75.674 where: short stacking energy: -66.347 Base-Backbone interact. energy: -0.175 local terms energy: -149.670763 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -7.231 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: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -757.685679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.685679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.685679 (E_RNA) where: Base-Base interactions energy: -512.120 where: short stacking energy: -239.087 Base-Backbone interact. energy: -0.554 local terms energy: -245.011485 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -697.312013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.312013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.312013 (E_RNA) where: Base-Base interactions energy: -459.788 where: short stacking energy: -214.528 Base-Backbone interact. energy: -3.615 local terms energy: -233.908518 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -24.860 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -621.228930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.228930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.228930 (E_RNA) where: Base-Base interactions energy: -406.379 where: short stacking energy: -197.375 Base-Backbone interact. energy: 1.526 local terms energy: -216.375575 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -50.839 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: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -580.278952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.278952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278952 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -193.330 Base-Backbone interact. energy: -1.151 local terms energy: -195.203689 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -47.309 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: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -528.602447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.602447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.602447 (E_RNA) where: Base-Base interactions energy: -337.936 where: short stacking energy: -161.988 Base-Backbone interact. energy: -1.396 local terms energy: -189.270302 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -496.819805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819805 (E_RNA) where: Base-Base interactions energy: -303.596 where: short stacking energy: -151.187 Base-Backbone interact. energy: -1.645 local terms energy: -191.578659 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -39.681 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -333.354498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.354498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.354498 (E_RNA) where: Base-Base interactions energy: -178.826 where: short stacking energy: -115.549 Base-Backbone interact. energy: -0.150 local terms energy: -154.378704 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -281.498661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.498661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.498661 (E_RNA) where: Base-Base interactions energy: -120.966 where: short stacking energy: -78.463 Base-Backbone interact. energy: -1.317 local terms energy: -159.216293 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -23.951 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -227.843588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.843588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.843588 (E_RNA) where: Base-Base interactions energy: -89.480 where: short stacking energy: -80.064 Base-Backbone interact. energy: 0.115 local terms energy: -138.478496 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -206.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.471950 (E_RNA) where: Base-Base interactions energy: -82.381 where: short stacking energy: -72.631 Base-Backbone interact. energy: -1.016 local terms energy: -123.074542 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: 3.162 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -757.153463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.153463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.153463 (E_RNA) where: Base-Base interactions energy: -512.089 where: short stacking energy: -230.974 Base-Backbone interact. energy: -0.675 local terms energy: -244.390008 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -66.098 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -677.366964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.366964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.366964 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -207.196 Base-Backbone interact. energy: -2.851 local terms energy: -228.631269 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -619.658225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.658225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.658225 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -208.708 Base-Backbone interact. energy: -1.069 local terms energy: -217.492127 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -551.523115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.523115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523115 (E_RNA) where: Base-Base interactions energy: -358.118 where: short stacking energy: -179.467 Base-Backbone interact. energy: 0.626 local terms energy: -194.030778 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -41.764 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -528.336139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.336139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.336139 (E_RNA) where: Base-Base interactions energy: -327.687 where: short stacking energy: -163.342 Base-Backbone interact. energy: -1.321 local terms energy: -199.328649 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -41.295 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -507.884075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.884075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.884075 (E_RNA) where: Base-Base interactions energy: -309.715 where: short stacking energy: -163.277 Base-Backbone interact. energy: -2.707 local terms energy: -195.461684 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -323.310485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.310485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.310485 (E_RNA) where: Base-Base interactions energy: -179.236 where: short stacking energy: -89.077 Base-Backbone interact. energy: -0.699 local terms energy: -143.375165 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -5.646 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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -296.753940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.753940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.753940 (E_RNA) where: Base-Base interactions energy: -150.870 where: short stacking energy: -98.606 Base-Backbone interact. energy: 0.409 local terms energy: -146.293736 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -215.919980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.919980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.919980 (E_RNA) where: Base-Base interactions energy: -84.464 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.109 local terms energy: -131.346820 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: 5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -199.914392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.914392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.914392 (E_RNA) where: Base-Base interactions energy: -71.537 where: short stacking energy: -68.100 Base-Backbone interact. energy: -2.481 local terms energy: -125.895808 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -0.350 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: 78 Temperature: 0.900000 Total energy: -751.973441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.973441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.973441 (E_RNA) where: Base-Base interactions energy: -510.500 where: short stacking energy: -229.588 Base-Backbone interact. energy: 0.720 local terms energy: -242.193299 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -38.388 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: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -669.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.387630 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -203.522 Base-Backbone interact. energy: 0.098 local terms energy: -227.997464 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -59.941 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: 78 Temperature: 1.000000 Total energy: -617.371166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.371166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.371166 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -206.894 Base-Backbone interact. energy: -0.316 local terms energy: -225.825057 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -546.342018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342018 (E_RNA) where: Base-Base interactions energy: -331.073 where: short stacking energy: -174.278 Base-Backbone interact. energy: -1.233 local terms energy: -214.036021 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -527.062744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.062744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.062744 (E_RNA) where: Base-Base interactions energy: -328.234 where: short stacking energy: -159.898 Base-Backbone interact. energy: -1.244 local terms energy: -197.584276 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -500.477406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.477406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.477406 (E_RNA) where: Base-Base interactions energy: -299.105 where: short stacking energy: -155.917 Base-Backbone interact. energy: 0.536 local terms energy: -201.908439 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -31.844 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -313.825115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.825115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.825115 (E_RNA) where: Base-Base interactions energy: -145.324 where: short stacking energy: -105.998 Base-Backbone interact. energy: 2.425 local terms energy: -170.926282 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -10.413 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -297.233747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.233747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.233747 (E_RNA) where: Base-Base interactions energy: -150.178 where: short stacking energy: -107.874 Base-Backbone interact. energy: -1.743 local terms energy: -145.312992 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -23.943 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: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -264.386980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.386980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.386980 (E_RNA) where: Base-Base interactions energy: -120.510 where: short stacking energy: -92.499 Base-Backbone interact. energy: -0.321 local terms energy: -143.555576 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -209.208509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.208509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.208509 (E_RNA) where: Base-Base interactions energy: -75.902 where: short stacking energy: -61.698 Base-Backbone interact. energy: -0.523 local terms energy: -132.783481 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: 3.335 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: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -738.037858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.037858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.037858 (E_RNA) where: Base-Base interactions energy: -489.323 where: short stacking energy: -222.080 Base-Backbone interact. energy: 1.009 local terms energy: -249.724098 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -66.322 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -630.082474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.082474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.082474 (E_RNA) where: Base-Base interactions energy: -388.374 where: short stacking energy: -215.738 Base-Backbone interact. energy: -1.516 local terms energy: -240.192379 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -664.468956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.468956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.468956 (E_RNA) where: Base-Base interactions energy: -440.855 where: short stacking energy: -205.995 Base-Backbone interact. energy: -1.120 local terms energy: -222.493230 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -66.932 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -563.843123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.843123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.843123 (E_RNA) where: Base-Base interactions energy: -345.885 where: short stacking energy: -175.390 Base-Backbone interact. energy: -1.973 local terms energy: -215.985684 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -530.925869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.925869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.925869 (E_RNA) where: Base-Base interactions energy: -327.578 where: short stacking energy: -174.530 Base-Backbone interact. energy: -1.465 local terms energy: -201.882495 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -461.493749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.493749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.493749 (E_RNA) where: Base-Base interactions energy: -290.687 where: short stacking energy: -141.505 Base-Backbone interact. energy: 1.056 local terms energy: -171.862664 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -31.625 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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -309.146452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.146452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.146452 (E_RNA) where: Base-Base interactions energy: -159.395 where: short stacking energy: -121.099 Base-Backbone interact. energy: -0.627 local terms energy: -149.124444 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -22.456 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: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -311.774350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774350 (E_RNA) where: Base-Base interactions energy: -148.106 where: short stacking energy: -97.989 Base-Backbone interact. energy: -1.667 local terms energy: -162.001606 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -250.856780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.856780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.856780 (E_RNA) where: Base-Base interactions energy: -112.094 where: short stacking energy: -73.817 Base-Backbone interact. energy: -0.116 local terms energy: -138.645965 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -6.156 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: 79 Temperature: 1.350000 Total energy: -203.679913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.679913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.679913 (E_RNA) where: Base-Base interactions energy: -68.938 where: short stacking energy: -64.079 Base-Backbone interact. energy: -2.607 local terms energy: -132.135124 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: 0.979 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -747.769243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.769243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.769243 (E_RNA) where: Base-Base interactions energy: -504.109 where: short stacking energy: -248.021 Base-Backbone interact. energy: 1.053 local terms energy: -244.713101 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -67.775 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -647.595330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.595330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.595330 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -201.236 Base-Backbone interact. energy: -2.744 local terms energy: -232.542849 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -54.410 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -663.859072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.859072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.859072 (E_RNA) where: Base-Base interactions energy: -441.152 where: short stacking energy: -204.682 Base-Backbone interact. energy: -1.837 local terms energy: -220.869249 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -554.674780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.674780 (E_RNA) where: Base-Base interactions energy: -343.272 where: short stacking energy: -186.697 Base-Backbone interact. energy: -0.819 local terms energy: -210.583336 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -50.306 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: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -521.433866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.433866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.433866 (E_RNA) where: Base-Base interactions energy: -321.757 where: short stacking energy: -160.482 Base-Backbone interact. energy: -1.741 local terms energy: -197.935372 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -463.089427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.089427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.089427 (E_RNA) where: Base-Base interactions energy: -266.734 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.182 local terms energy: -196.173020 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -36.032 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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -314.733011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.733011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.733011 (E_RNA) where: Base-Base interactions energy: -169.085 where: short stacking energy: -102.866 Base-Backbone interact. energy: 1.875 local terms energy: -147.522137 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -10.453 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -314.481482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.481482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.481482 (E_RNA) where: Base-Base interactions energy: -163.065 where: short stacking energy: -86.857 Base-Backbone interact. energy: -0.057 local terms energy: -151.359988 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -12.201 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -228.948221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.948221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.948221 (E_RNA) where: Base-Base interactions energy: -81.123 where: short stacking energy: -73.349 Base-Backbone interact. energy: 0.185 local terms energy: -148.010288 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -17.203 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -206.359858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.359858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.359858 (E_RNA) where: Base-Base interactions energy: -90.786 where: short stacking energy: -64.500 Base-Backbone interact. energy: 2.260 local terms energy: -117.833723 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: 9.276 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -745.332572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.332572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.332572 (E_RNA) where: Base-Base interactions energy: -493.734 where: short stacking energy: -234.145 Base-Backbone interact. energy: -0.848 local terms energy: -250.750590 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -41.074 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -659.810083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.810083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.810083 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -198.758 Base-Backbone interact. energy: -2.950 local terms energy: -210.916782 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -17.647 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -622.530385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.530385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.530385 (E_RNA) where: Base-Base interactions energy: -397.072 where: short stacking energy: -202.728 Base-Backbone interact. energy: -0.708 local terms energy: -224.750448 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -62.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -575.877982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.877982 (E_RNA) where: Base-Base interactions energy: -365.130 where: short stacking energy: -188.161 Base-Backbone interact. energy: -1.604 local terms energy: -209.143663 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -43.811 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -512.956520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.956520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.956520 (E_RNA) where: Base-Base interactions energy: -318.421 where: short stacking energy: -165.165 Base-Backbone interact. energy: -1.196 local terms energy: -193.339560 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -40.038 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -464.981260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.981260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.981260 (E_RNA) where: Base-Base interactions energy: -271.368 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.698 local terms energy: -192.915145 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -30.107 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -315.568368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.568368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.568368 (E_RNA) where: Base-Base interactions energy: -159.586 where: short stacking energy: -100.504 Base-Backbone interact. energy: 0.752 local terms energy: -156.734850 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -287.848424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.848424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.848424 (E_RNA) where: Base-Base interactions energy: -133.065 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.338 local terms energy: -154.445461 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -207.722596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.722596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.722596 (E_RNA) where: Base-Base interactions energy: -77.229 where: short stacking energy: -66.922 Base-Backbone interact. energy: -0.931 local terms energy: -129.562795 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -6.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -211.450286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.450286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.450286 (E_RNA) where: Base-Base interactions energy: -79.977 where: short stacking energy: -68.656 Base-Backbone interact. energy: -2.176 local terms energy: -129.297326 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: 4.102 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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -758.479381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.479381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.479381 (E_RNA) where: Base-Base interactions energy: -518.732 where: short stacking energy: -246.012 Base-Backbone interact. energy: -0.710 local terms energy: -239.037811 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -72.264 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -699.596595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.596595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.596595 (E_RNA) where: Base-Base interactions energy: -482.925 where: short stacking energy: -226.047 Base-Backbone interact. energy: 0.760 local terms energy: -217.431095 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -59.518 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: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -604.970649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.970649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970649 (E_RNA) where: Base-Base interactions energy: -374.018 where: short stacking energy: -196.339 Base-Backbone interact. energy: -1.527 local terms energy: -229.425704 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -49.428 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -617.648817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.648817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.648817 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -199.957 Base-Backbone interact. energy: -2.450 local terms energy: -215.752799 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -533.968666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.968666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.968666 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -182.278 Base-Backbone interact. energy: -0.169 local terms energy: -197.622043 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -54.726 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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -457.022204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.022204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.022204 (E_RNA) where: Base-Base interactions energy: -279.854 where: short stacking energy: -141.086 Base-Backbone interact. energy: -1.282 local terms energy: -175.886515 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -28.877 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: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -301.530235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.530235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.530235 (E_RNA) where: Base-Base interactions energy: -147.579 where: short stacking energy: -105.888 Base-Backbone interact. energy: -3.725 local terms energy: -150.226656 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -9.083 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: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -302.846963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.846963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.846963 (E_RNA) where: Base-Base interactions energy: -154.814 where: short stacking energy: -90.570 Base-Backbone interact. energy: -0.876 local terms energy: -147.157061 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -237.129304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.129304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.129304 (E_RNA) where: Base-Base interactions energy: -101.948 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.645 local terms energy: -134.536003 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.238 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -213.128585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.128585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.128585 (E_RNA) where: Base-Base interactions energy: -81.308 where: short stacking energy: -66.805 Base-Backbone interact. energy: -0.446 local terms energy: -131.374549 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -756.438744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.438744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.438744 (E_RNA) where: Base-Base interactions energy: -514.767 where: short stacking energy: -239.385 Base-Backbone interact. energy: -0.261 local terms energy: -241.411679 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -68.577 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -689.521750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.521750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.521750 (E_RNA) where: Base-Base interactions energy: -461.473 where: short stacking energy: -219.413 Base-Backbone interact. energy: -2.099 local terms energy: -225.950256 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -24.958 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: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -613.365917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.365917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.365917 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -201.482 Base-Backbone interact. energy: -1.348 local terms energy: -215.813869 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -55.806 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -632.451868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.451868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.451868 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -208.440 Base-Backbone interact. energy: -2.085 local terms energy: -235.498334 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -64.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -547.736942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.736942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736942 (E_RNA) where: Base-Base interactions energy: -348.887 where: short stacking energy: -179.246 Base-Backbone interact. energy: -0.541 local terms energy: -198.308940 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -489.628765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.628765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.628765 (E_RNA) where: Base-Base interactions energy: -309.523 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.984 local terms energy: -179.121334 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -37.487 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -326.076084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.076084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.076084 (E_RNA) where: Base-Base interactions energy: -179.309 where: short stacking energy: -119.753 Base-Backbone interact. energy: 0.108 local terms energy: -146.875132 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -15.459 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: 83 Temperature: 1.250000 Total energy: -244.465774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.465774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.465774 (E_RNA) where: Base-Base interactions energy: -92.124 where: short stacking energy: -81.877 Base-Backbone interact. energy: -1.378 local terms energy: -150.963173 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -300.881405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.881405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.881405 (E_RNA) where: Base-Base interactions energy: -158.798 where: short stacking energy: -78.007 Base-Backbone interact. energy: -1.123 local terms energy: -140.960442 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: 2.471 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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -199.255334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.255334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.255334 (E_RNA) where: Base-Base interactions energy: -82.492 where: short stacking energy: -57.125 Base-Backbone interact. energy: -0.265 local terms energy: -116.498242 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: 2.920 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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -756.405017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.405017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.405017 (E_RNA) where: Base-Base interactions energy: -515.915 where: short stacking energy: -238.309 Base-Backbone interact. energy: -1.495 local terms energy: -238.994755 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -699.232036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.232036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.232036 (E_RNA) where: Base-Base interactions energy: -460.918 where: short stacking energy: -196.768 Base-Backbone interact. energy: -1.173 local terms energy: -237.141313 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -661.015877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.015877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.015877 (E_RNA) where: Base-Base interactions energy: -448.216 where: short stacking energy: -219.885 Base-Backbone interact. energy: -2.177 local terms energy: -210.622745 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -53.689 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: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -633.839858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.839858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.839858 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -200.572 Base-Backbone interact. energy: 1.891 local terms energy: -222.172450 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -56.458 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -582.344570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.344570 (E_RNA) where: Base-Base interactions energy: -364.344 where: short stacking energy: -180.319 Base-Backbone interact. energy: -0.896 local terms energy: -217.104048 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -53.255 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -493.706038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.706038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.706038 (E_RNA) where: Base-Base interactions energy: -294.485 where: short stacking energy: -156.034 Base-Backbone interact. energy: -2.418 local terms energy: -196.802586 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -44.309 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: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -305.964596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.964596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.964596 (E_RNA) where: Base-Base interactions energy: -152.148 where: short stacking energy: -90.821 Base-Backbone interact. energy: -0.477 local terms energy: -153.339519 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -246.602163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.602163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.602163 (E_RNA) where: Base-Base interactions energy: -129.901 where: short stacking energy: -96.746 Base-Backbone interact. energy: 5.095 local terms energy: -121.796307 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: 0.876 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -313.226560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.226560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.226560 (E_RNA) where: Base-Base interactions energy: -180.614 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.422 local terms energy: -132.190613 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -189.037046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.037046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.037046 (E_RNA) where: Base-Base interactions energy: -83.099 where: short stacking energy: -67.479 Base-Backbone interact. energy: 0.497 local terms energy: -106.434333 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: 8.252 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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -759.910543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.910543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.910543 (E_RNA) where: Base-Base interactions energy: -525.619 where: short stacking energy: -242.117 Base-Backbone interact. energy: -0.073 local terms energy: -234.218522 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -693.973447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.973447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.973447 (E_RNA) where: Base-Base interactions energy: -462.610 where: short stacking energy: -217.444 Base-Backbone interact. energy: 1.120 local terms energy: -232.482956 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -660.692885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.692885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.692885 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -197.660 Base-Backbone interact. energy: -1.045 local terms energy: -223.269796 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -58.109 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -642.787942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.787942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.787942 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -223.582 Base-Backbone interact. energy: -1.421 local terms energy: -217.701977 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -557.012517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012517 (E_RNA) where: Base-Base interactions energy: -353.023 where: short stacking energy: -180.019 Base-Backbone interact. energy: -0.763 local terms energy: -203.226342 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.440 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -484.719800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.719800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.719800 (E_RNA) where: Base-Base interactions energy: -288.733 where: short stacking energy: -158.738 Base-Backbone interact. energy: 0.549 local terms energy: -196.536121 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -319.811854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.811854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.811854 (E_RNA) where: Base-Base interactions energy: -157.274 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.399 local terms energy: -162.138886 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -18.828 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -353.700897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.700897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.700897 (E_RNA) where: Base-Base interactions energy: -189.430 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.931 local terms energy: -163.339812 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -17.135 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -284.091962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.091962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.091962 (E_RNA) where: Base-Base interactions energy: -150.729 where: short stacking energy: -97.750 Base-Backbone interact. energy: 0.061 local terms energy: -133.424017 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -10.612 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -227.332018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.332018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.332018 (E_RNA) where: Base-Base interactions energy: -87.457 where: short stacking energy: -73.559 Base-Backbone interact. energy: -0.422 local terms energy: -139.452732 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -738.743058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.743058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.743058 (E_RNA) where: Base-Base interactions energy: -487.812 where: short stacking energy: -238.134 Base-Backbone interact. energy: -0.981 local terms energy: -249.950059 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -67.200 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -668.152118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.152118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.152118 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -219.160 Base-Backbone interact. energy: -2.818 local terms energy: -235.846029 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -58.327 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -690.034099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.034099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.034099 (E_RNA) where: Base-Base interactions energy: -457.659 where: short stacking energy: -220.297 Base-Backbone interact. energy: -0.205 local terms energy: -232.170404 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -60.369 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -601.098441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.098441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.098441 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -172.803 Base-Backbone interact. energy: -1.252 local terms energy: -196.600254 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -46.391 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -526.205896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.205896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.205896 (E_RNA) where: Base-Base interactions energy: -330.367 where: short stacking energy: -183.940 Base-Backbone interact. energy: 0.787 local terms energy: -196.626031 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -21.524 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -456.076145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.076145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.076145 (E_RNA) where: Base-Base interactions energy: -277.734 where: short stacking energy: -149.043 Base-Backbone interact. energy: -2.983 local terms energy: -175.358826 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -348.518572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.518572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.518572 (E_RNA) where: Base-Base interactions energy: -178.753 where: short stacking energy: -121.273 Base-Backbone interact. energy: -1.307 local terms energy: -168.457915 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -20.666 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: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -315.680053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.680053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.680053 (E_RNA) where: Base-Base interactions energy: -157.729 where: short stacking energy: -119.865 Base-Backbone interact. energy: 1.904 local terms energy: -159.855040 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -19.461 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -228.953149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.953149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.953149 (E_RNA) where: Base-Base interactions energy: -99.886 where: short stacking energy: -73.404 Base-Backbone interact. energy: -1.340 local terms energy: -127.727150 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -194.307585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.307585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.307585 (E_RNA) where: Base-Base interactions energy: -67.572 where: short stacking energy: -64.880 Base-Backbone interact. energy: 2.531 local terms energy: -129.266420 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -3.588 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: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -717.864339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.864339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.864339 (E_RNA) where: Base-Base interactions energy: -468.640 where: short stacking energy: -224.320 Base-Backbone interact. energy: -0.247 local terms energy: -248.977902 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -69.149 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -701.464190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.464190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.464190 (E_RNA) where: Base-Base interactions energy: -454.810 where: short stacking energy: -216.295 Base-Backbone interact. energy: 1.584 local terms energy: -248.238024 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -61.400 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -616.464295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.464295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.464295 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -172.006 Base-Backbone interact. energy: -2.002 local terms energy: -225.128209 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -622.041596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.041596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.041596 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -169.686 Base-Backbone interact. energy: -1.138 local terms energy: -195.000520 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -536.374514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.374514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.374514 (E_RNA) where: Base-Base interactions energy: -351.413 where: short stacking energy: -176.162 Base-Backbone interact. energy: -3.331 local terms energy: -181.630344 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -431.584301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.584301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.584301 (E_RNA) where: Base-Base interactions energy: -245.564 where: short stacking energy: -134.554 Base-Backbone interact. energy: 0.278 local terms energy: -186.298122 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -26.086 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -388.835410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.835410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.835410 (E_RNA) where: Base-Base interactions energy: -235.451 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.481 local terms energy: -152.903236 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -15.648 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -276.418038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.418038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.418038 (E_RNA) where: Base-Base interactions energy: -142.617 where: short stacking energy: -84.940 Base-Backbone interact. energy: -0.993 local terms energy: -132.808163 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -7.970 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -264.319854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.319854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.319854 (E_RNA) where: Base-Base interactions energy: -126.850 where: short stacking energy: -79.907 Base-Backbone interact. energy: -1.786 local terms energy: -135.683947 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -2.630 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -230.953293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.953293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.953293 (E_RNA) where: Base-Base interactions energy: -96.899 where: short stacking energy: -68.904 Base-Backbone interact. energy: -0.605 local terms energy: -133.449037 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: 7.165 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -736.413052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.413052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.413052 (E_RNA) where: Base-Base interactions energy: -485.311 where: short stacking energy: -225.582 Base-Backbone interact. energy: -1.117 local terms energy: -249.985782 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -67.622 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: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -720.777103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.777103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.777103 (E_RNA) where: Base-Base interactions energy: -472.479 where: short stacking energy: -227.367 Base-Backbone interact. energy: -0.706 local terms energy: -247.592171 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -626.786969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.786969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.786969 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -194.029 Base-Backbone interact. energy: -2.154 local terms energy: -223.150270 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -49.190 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -593.570843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.570843 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -169.625 Base-Backbone interact. energy: -1.161 local terms energy: -182.813199 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -551.634909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.634909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634909 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -169.382 Base-Backbone interact. energy: -1.066 local terms energy: -187.204538 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -32.259 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: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -444.891082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.891082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.891082 (E_RNA) where: Base-Base interactions energy: -266.886 where: short stacking energy: -148.410 Base-Backbone interact. energy: -0.547 local terms energy: -177.458199 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -37.199 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: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -389.037429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.037429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.037429 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -124.303 Base-Backbone interact. energy: 0.610 local terms energy: -179.254417 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -25.633 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -333.849665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.849665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.849665 (E_RNA) where: Base-Base interactions energy: -174.241 where: short stacking energy: -94.631 Base-Backbone interact. energy: -0.606 local terms energy: -159.003090 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -286.817382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.817382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.817382 (E_RNA) where: Base-Base interactions energy: -136.135 where: short stacking energy: -80.293 Base-Backbone interact. energy: 1.526 local terms energy: -152.207595 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -14.717 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: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -253.633921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.633921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.633921 (E_RNA) where: Base-Base interactions energy: -123.178 where: short stacking energy: -77.452 Base-Backbone interact. energy: -1.048 local terms energy: -129.408400 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -746.430304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.430304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.430304 (E_RNA) where: Base-Base interactions energy: -484.262 where: short stacking energy: -220.580 Base-Backbone interact. energy: -1.164 local terms energy: -261.004167 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -724.699894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.699894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.699894 (E_RNA) where: Base-Base interactions energy: -489.905 where: short stacking energy: -237.244 Base-Backbone interact. energy: -0.494 local terms energy: -234.301068 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -625.064581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.064581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.064581 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -183.088 Base-Backbone interact. energy: -3.462 local terms energy: -204.644668 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -564.398330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.398330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.398330 (E_RNA) where: Base-Base interactions energy: -362.898 where: short stacking energy: -166.178 Base-Backbone interact. energy: -1.738 local terms energy: -199.761889 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -550.416853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.416853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.416853 (E_RNA) where: Base-Base interactions energy: -359.013 where: short stacking energy: -154.564 Base-Backbone interact. energy: -1.095 local terms energy: -190.308446 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -38.831 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -444.013052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.013052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.013052 (E_RNA) where: Base-Base interactions energy: -254.027 where: short stacking energy: -150.105 Base-Backbone interact. energy: -3.296 local terms energy: -186.690451 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -424.422259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.422259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.422259 (E_RNA) where: Base-Base interactions energy: -256.848 where: short stacking energy: -143.138 Base-Backbone interact. energy: 3.882 local terms energy: -171.456055 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -28.686 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -291.065975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.065975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.065975 (E_RNA) where: Base-Base interactions energy: -159.007 where: short stacking energy: -79.113 Base-Backbone interact. energy: -0.767 local terms energy: -131.292575 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -250.658937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.658937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.658937 (E_RNA) where: Base-Base interactions energy: -101.049 where: short stacking energy: -96.134 Base-Backbone interact. energy: -1.162 local terms energy: -148.448003 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -2.107 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: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -212.781536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.781536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.781536 (E_RNA) where: Base-Base interactions energy: -84.507 where: short stacking energy: -63.093 Base-Backbone interact. energy: -0.540 local terms energy: -127.734541 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: 5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -749.778883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.778883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.778883 (E_RNA) where: Base-Base interactions energy: -501.263 where: short stacking energy: -235.391 Base-Backbone interact. energy: -1.972 local terms energy: -246.543819 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -71.024 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -736.265553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.265553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.265553 (E_RNA) where: Base-Base interactions energy: -497.935 where: short stacking energy: -217.773 Base-Backbone interact. energy: -1.931 local terms energy: -236.399974 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -61.864 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: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -631.375371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.375371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.375371 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -193.215 Base-Backbone interact. energy: -1.533 local terms energy: -217.714493 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -57.118 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -551.167513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167513 (E_RNA) where: Base-Base interactions energy: -348.802 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.313 local terms energy: -202.052603 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -559.889766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.889766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889766 (E_RNA) where: Base-Base interactions energy: -345.424 where: short stacking energy: -165.884 Base-Backbone interact. energy: 0.433 local terms energy: -214.898803 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -430.637135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.637135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.637135 (E_RNA) where: Base-Base interactions energy: -236.403 where: short stacking energy: -128.996 Base-Backbone interact. energy: 0.434 local terms energy: -194.668700 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -425.551896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.551896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.551896 (E_RNA) where: Base-Base interactions energy: -249.799 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.293 local terms energy: -175.460121 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -284.175812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.175812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.175812 (E_RNA) where: Base-Base interactions energy: -118.511 where: short stacking energy: -91.955 Base-Backbone interact. energy: -2.229 local terms energy: -163.435700 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -221.723032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.723032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.723032 (E_RNA) where: Base-Base interactions energy: -92.627 where: short stacking energy: -79.854 Base-Backbone interact. energy: 3.939 local terms energy: -133.035175 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -20.837 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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -240.277450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.277450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.277450 (E_RNA) where: Base-Base interactions energy: -117.646 where: short stacking energy: -72.900 Base-Backbone interact. energy: -1.061 local terms energy: -121.570866 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -1.066 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -753.066116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.066116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.066116 (E_RNA) where: Base-Base interactions energy: -493.201 where: short stacking energy: -228.969 Base-Backbone interact. energy: -1.944 local terms energy: -257.920739 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -731.167398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.167398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.167398 (E_RNA) where: Base-Base interactions energy: -494.227 where: short stacking energy: -249.333 Base-Backbone interact. energy: -0.144 local terms energy: -236.796458 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -628.740831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.740831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.740831 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -203.608 Base-Backbone interact. energy: -1.072 local terms energy: -219.978443 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -53.806 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: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -587.064231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064231 (E_RNA) where: Base-Base interactions energy: -371.087 where: short stacking energy: -186.870 Base-Backbone interact. energy: -0.914 local terms energy: -215.062687 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -51.462 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -520.587706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.587706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.587706 (E_RNA) where: Base-Base interactions energy: -333.384 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.353 local terms energy: -186.851270 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -422.045637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.045637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.045637 (E_RNA) where: Base-Base interactions energy: -247.656 where: short stacking energy: -135.549 Base-Backbone interact. energy: 0.360 local terms energy: -174.750275 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -25.506 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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -442.379058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.379058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.379058 (E_RNA) where: Base-Base interactions energy: -246.205 where: short stacking energy: -137.328 Base-Backbone interact. energy: -1.296 local terms energy: -194.878147 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -258.631240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.631240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.631240 (E_RNA) where: Base-Base interactions energy: -120.874 where: short stacking energy: -102.828 Base-Backbone interact. energy: -1.641 local terms energy: -136.116274 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -209.475842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.475842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.475842 (E_RNA) where: Base-Base interactions energy: -78.339 where: short stacking energy: -66.927 Base-Backbone interact. energy: 0.346 local terms energy: -131.482092 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: 3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -251.751029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.751029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.751029 (E_RNA) where: Base-Base interactions energy: -115.766 where: short stacking energy: -70.021 Base-Backbone interact. energy: 4.677 local terms energy: -140.661592 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -749.842225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.842225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.842225 (E_RNA) where: Base-Base interactions energy: -504.351 where: short stacking energy: -224.665 Base-Backbone interact. energy: -0.530 local terms energy: -244.960834 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -69.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -724.278450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.278450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.278450 (E_RNA) where: Base-Base interactions energy: -483.132 where: short stacking energy: -231.646 Base-Backbone interact. energy: -1.339 local terms energy: -239.807946 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -66.776 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -626.523621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.523621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.523621 (E_RNA) where: Base-Base interactions energy: -397.530 where: short stacking energy: -196.777 Base-Backbone interact. energy: -0.574 local terms energy: -228.419714 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -607.845325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.845325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.845325 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -180.769 Base-Backbone interact. energy: -5.477 local terms energy: -215.955998 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -550.845465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.845465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.845465 (E_RNA) where: Base-Base interactions energy: -354.667 where: short stacking energy: -166.835 Base-Backbone interact. energy: -1.465 local terms energy: -194.713138 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -39.048 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -421.413198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.413198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.413198 (E_RNA) where: Base-Base interactions energy: -245.777 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.043 local terms energy: -175.593405 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -28.909 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -439.704228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.704228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.704228 (E_RNA) where: Base-Base interactions energy: -253.933 where: short stacking energy: -133.957 Base-Backbone interact. energy: 1.675 local terms energy: -187.445438 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -31.437 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -235.570260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.570260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.570260 (E_RNA) where: Base-Base interactions energy: -90.843 where: short stacking energy: -86.770 Base-Backbone interact. energy: -0.223 local terms energy: -144.504349 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -9.161 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: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -245.473257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.473257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.473257 (E_RNA) where: Base-Base interactions energy: -86.483 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.690 local terms energy: -158.300513 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -12.556 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -215.708264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.708264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.708264 (E_RNA) where: Base-Base interactions energy: -89.218 where: short stacking energy: -54.908 Base-Backbone interact. energy: 0.590 local terms energy: -127.080683 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: 5.717 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: 93 Temperature: 0.900000 Total energy: -754.038080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.038080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.038080 (E_RNA) where: Base-Base interactions energy: -509.083 where: short stacking energy: -239.456 Base-Backbone interact. energy: 2.327 local terms energy: -247.282322 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -69.845 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: 93 Temperature: 0.950000 Total energy: -715.674056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.674056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.674056 (E_RNA) where: Base-Base interactions energy: -480.738 where: short stacking energy: -225.068 Base-Backbone interact. energy: -0.463 local terms energy: -234.473534 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -61.544 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -651.042111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.042111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.042111 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -199.759 Base-Backbone interact. energy: -0.927 local terms energy: -229.350898 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -57.617 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -603.397646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.397646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.397646 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -199.280 Base-Backbone interact. energy: 0.932 local terms energy: -210.935097 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -27.844 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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -550.846697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.846697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.846697 (E_RNA) where: Base-Base interactions energy: -350.222 where: short stacking energy: -178.475 Base-Backbone interact. energy: 0.096 local terms energy: -200.720474 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.619 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -410.162091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.162091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.162091 (E_RNA) where: Base-Base interactions energy: -233.608 where: short stacking energy: -130.928 Base-Backbone interact. energy: -1.320 local terms energy: -175.234124 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -20.790 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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -423.524118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.524118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.524118 (E_RNA) where: Base-Base interactions energy: -237.962 where: short stacking energy: -139.112 Base-Backbone interact. energy: 0.444 local terms energy: -186.006360 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -299.027823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.027823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.027823 (E_RNA) where: Base-Base interactions energy: -149.456 where: short stacking energy: -114.599 Base-Backbone interact. energy: -0.503 local terms energy: -149.068825 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -244.801425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.801425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.801425 (E_RNA) where: Base-Base interactions energy: -114.435 where: short stacking energy: -91.662 Base-Backbone interact. energy: -0.179 local terms energy: -130.187452 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -230.707531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.707531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.707531 (E_RNA) where: Base-Base interactions energy: -108.531 where: short stacking energy: -93.540 Base-Backbone interact. energy: 0.202 local terms energy: -122.379280 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -3.433 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -728.139924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.139924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.139924 (E_RNA) where: Base-Base interactions energy: -480.194 where: short stacking energy: -224.883 Base-Backbone interact. energy: -0.770 local terms energy: -247.175595 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -61.478 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -731.741591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.741591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.741591 (E_RNA) where: Base-Base interactions energy: -485.947 where: short stacking energy: -227.261 Base-Backbone interact. energy: -1.240 local terms energy: -244.555155 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -68.678 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -658.502840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.502840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.502840 (E_RNA) where: Base-Base interactions energy: -430.756 where: short stacking energy: -206.496 Base-Backbone interact. energy: -1.378 local terms energy: -226.368718 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -600.373885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.373885 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -171.368 Base-Backbone interact. energy: 0.424 local terms energy: -211.792157 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -46.937 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -551.084658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.084658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084658 (E_RNA) where: Base-Base interactions energy: -347.499 where: short stacking energy: -152.685 Base-Backbone interact. energy: -1.839 local terms energy: -201.746136 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -423.822347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.822347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.822347 (E_RNA) where: Base-Base interactions energy: -246.048 where: short stacking energy: -136.116 Base-Backbone interact. energy: 0.120 local terms energy: -177.894493 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -422.831689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.831689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.831689 (E_RNA) where: Base-Base interactions energy: -253.436 where: short stacking energy: -129.784 Base-Backbone interact. energy: -3.238 local terms energy: -166.157245 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -291.663345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.663345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.663345 (E_RNA) where: Base-Base interactions energy: -149.005 where: short stacking energy: -95.631 Base-Backbone interact. energy: 3.133 local terms energy: -145.790877 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -207.995779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.995779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.995779 (E_RNA) where: Base-Base interactions energy: -83.680 where: short stacking energy: -64.289 Base-Backbone interact. energy: -1.208 local terms energy: -123.108298 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: 11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -190.686764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.686764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.686764 (E_RNA) where: Base-Base interactions energy: -70.186 where: short stacking energy: -47.604 Base-Backbone interact. energy: -0.505 local terms energy: -119.995264 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: 6.066 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -752.843304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.843304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.843304 (E_RNA) where: Base-Base interactions energy: -502.410 where: short stacking energy: -233.135 Base-Backbone interact. energy: -2.033 local terms energy: -248.399905 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -62.914 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -718.049929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.049929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.049929 (E_RNA) where: Base-Base interactions energy: -488.612 where: short stacking energy: -229.234 Base-Backbone interact. energy: -0.530 local terms energy: -228.907486 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -651.949703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.949703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.949703 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -204.058 Base-Backbone interact. energy: -1.879 local terms energy: -241.885565 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -66.342 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -594.613865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.613865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.613865 (E_RNA) where: Base-Base interactions energy: -384.983 where: short stacking energy: -172.210 Base-Backbone interact. energy: -2.516 local terms energy: -207.115050 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -41.367 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -568.946006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946006 (E_RNA) where: Base-Base interactions energy: -370.129 where: short stacking energy: -173.137 Base-Backbone interact. energy: -1.205 local terms energy: -197.612308 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -49.285 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: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -400.631289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.631289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.631289 (E_RNA) where: Base-Base interactions energy: -220.070 where: short stacking energy: -124.831 Base-Backbone interact. energy: -0.267 local terms energy: -180.293349 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -412.756937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.756937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.756937 (E_RNA) where: Base-Base interactions energy: -240.990 where: short stacking energy: -143.627 Base-Backbone interact. energy: 0.645 local terms energy: -172.411872 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -34.211 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -293.862069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.862069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.862069 (E_RNA) where: Base-Base interactions energy: -146.907 where: short stacking energy: -92.267 Base-Backbone interact. energy: 6.016 local terms energy: -152.971547 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -12.746 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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -269.987130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.987130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.987130 (E_RNA) where: Base-Base interactions energy: -131.931 where: short stacking energy: -79.074 Base-Backbone interact. energy: -1.889 local terms energy: -136.167752 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: 12.216 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -214.111846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.111846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.111846 (E_RNA) where: Base-Base interactions energy: -95.275 where: short stacking energy: -77.774 Base-Backbone interact. energy: -1.503 local terms energy: -117.334486 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -3.316 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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -738.385664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.385664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.385664 (E_RNA) where: Base-Base interactions energy: -495.188 where: short stacking energy: -225.163 Base-Backbone interact. energy: -0.279 local terms energy: -242.918485 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -733.230055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.230055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.230055 (E_RNA) where: Base-Base interactions energy: -501.282 where: short stacking energy: -241.388 Base-Backbone interact. energy: -0.755 local terms energy: -231.193244 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -644.123938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.123938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.123938 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -211.613 Base-Backbone interact. energy: -0.743 local terms energy: -229.998950 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -613.155571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.155571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.155571 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -189.277 Base-Backbone interact. energy: -0.978 local terms energy: -211.211855 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -51.533 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: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -583.592483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.592483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592483 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -188.094 Base-Backbone interact. energy: 1.944 local terms energy: -202.997954 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -44.006 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: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -402.497825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.497825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.497825 (E_RNA) where: Base-Base interactions energy: -229.455 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.637 local terms energy: -172.405933 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -419.703018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.703018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.703018 (E_RNA) where: Base-Base interactions energy: -241.638 where: short stacking energy: -139.321 Base-Backbone interact. energy: -0.584 local terms energy: -177.480668 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -31.422 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -301.934505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.934505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.934505 (E_RNA) where: Base-Base interactions energy: -137.450 where: short stacking energy: -91.770 Base-Backbone interact. energy: 0.867 local terms energy: -165.351541 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -262.619026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.619026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.619026 (E_RNA) where: Base-Base interactions energy: -136.704 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.870 local terms energy: -125.045695 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -2.380 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -209.221528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.221528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.221528 (E_RNA) where: Base-Base interactions energy: -77.801 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.246 local terms energy: -131.174479 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -1.590 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: 97 Temperature: 0.900000 Total energy: -740.465401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.465401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.465401 (E_RNA) where: Base-Base interactions energy: -493.340 where: short stacking energy: -225.061 Base-Backbone interact. energy: -1.736 local terms energy: -245.389654 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -722.688431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.688431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.688431 (E_RNA) where: Base-Base interactions energy: -476.380 where: short stacking energy: -236.678 Base-Backbone interact. energy: -1.176 local terms energy: -245.133092 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -66.398 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: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -614.245217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.245217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.245217 (E_RNA) where: Base-Base interactions energy: -394.019 where: short stacking energy: -205.664 Base-Backbone interact. energy: -1.140 local terms energy: -219.085527 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -49.559 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -597.282339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.282339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282339 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -178.236 Base-Backbone interact. energy: -2.833 local terms energy: -204.965066 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.835 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: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -596.223600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.223600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.223600 (E_RNA) where: Base-Base interactions energy: -383.813 where: short stacking energy: -188.302 Base-Backbone interact. energy: -0.316 local terms energy: -212.094987 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -451.344311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.344311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.344311 (E_RNA) where: Base-Base interactions energy: -280.392 where: short stacking energy: -152.348 Base-Backbone interact. energy: 1.280 local terms energy: -172.232585 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -28.822 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: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -361.634448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.634448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.634448 (E_RNA) where: Base-Base interactions energy: -207.534 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.746 local terms energy: -153.354288 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -22.355 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -307.760088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.760088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.760088 (E_RNA) where: Base-Base interactions energy: -160.580 where: short stacking energy: -108.343 Base-Backbone interact. energy: 0.510 local terms energy: -147.690410 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -28.220 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -302.373480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.373480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.373480 (E_RNA) where: Base-Base interactions energy: -158.120 where: short stacking energy: -86.055 Base-Backbone interact. energy: 1.800 local terms energy: -146.053183 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -192.729034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.729034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.729034 (E_RNA) where: Base-Base interactions energy: -64.369 where: short stacking energy: -54.902 Base-Backbone interact. energy: -1.472 local terms energy: -126.888454 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: 9.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -737.183065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.183065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.183065 (E_RNA) where: Base-Base interactions energy: -505.100 where: short stacking energy: -235.074 Base-Backbone interact. energy: -0.372 local terms energy: -231.711405 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -61.333 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -711.248860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.248860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.248860 (E_RNA) where: Base-Base interactions energy: -473.952 where: short stacking energy: -219.063 Base-Backbone interact. energy: -0.240 local terms energy: -237.056532 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -67.749 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: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -629.612472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.612472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.612472 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -212.247 Base-Backbone interact. energy: -0.152 local terms energy: -218.554178 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -57.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -592.393051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.393051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.393051 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -174.132 Base-Backbone interact. energy: 0.142 local terms energy: -192.948063 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -588.806665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806665 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -182.753 Base-Backbone interact. energy: -3.308 local terms energy: -204.639286 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -44.662 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: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -426.654844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.654844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.654844 (E_RNA) where: Base-Base interactions energy: -236.004 where: short stacking energy: -133.453 Base-Backbone interact. energy: -1.190 local terms energy: -189.460478 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -30.077 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: 98 Temperature: 1.200000 Total energy: -342.049323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.049323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.049323 (E_RNA) where: Base-Base interactions energy: -164.006 where: short stacking energy: -96.856 Base-Backbone interact. energy: 0.043 local terms energy: -178.086175 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -281.579955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.579955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.579955 (E_RNA) where: Base-Base interactions energy: -140.339 where: short stacking energy: -97.803 Base-Backbone interact. energy: -1.016 local terms energy: -140.224159 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -257.479737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.479737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.479737 (E_RNA) where: Base-Base interactions energy: -116.500 where: short stacking energy: -79.203 Base-Backbone interact. energy: -1.578 local terms energy: -139.401648 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -8.072 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -278.423801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.423801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.423801 (E_RNA) where: Base-Base interactions energy: -126.897 where: short stacking energy: -84.860 Base-Backbone interact. energy: -1.155 local terms energy: -150.371837 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -2.512 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: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -731.335873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.335873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.335873 (E_RNA) where: Base-Base interactions energy: -481.107 where: short stacking energy: -231.390 Base-Backbone interact. energy: -1.074 local terms energy: -249.154381 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -64.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -705.446030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.446030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.446030 (E_RNA) where: Base-Base interactions energy: -477.090 where: short stacking energy: -214.047 Base-Backbone interact. energy: 0.361 local terms energy: -228.717649 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -58.442 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -637.782637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.782637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.782637 (E_RNA) where: Base-Base interactions energy: -415.145 where: short stacking energy: -207.948 Base-Backbone interact. energy: -0.655 local terms energy: -221.981904 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -55.577 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: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -602.988220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.988220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.988220 (E_RNA) where: Base-Base interactions energy: -394.323 where: short stacking energy: -201.352 Base-Backbone interact. energy: -1.931 local terms energy: -206.734167 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -50.761 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: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -558.195295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.195295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195295 (E_RNA) where: Base-Base interactions energy: -368.166 where: short stacking energy: -184.077 Base-Backbone interact. energy: -0.964 local terms energy: -189.065640 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -437.919970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.919970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.919970 (E_RNA) where: Base-Base interactions energy: -242.849 where: short stacking energy: -131.067 Base-Backbone interact. energy: -1.248 local terms energy: -193.822774 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -38.001 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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -390.216161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.216161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.216161 (E_RNA) where: Base-Base interactions energy: -215.531 where: short stacking energy: -129.492 Base-Backbone interact. energy: 0.115 local terms energy: -174.800449 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -290.074997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.074997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.074997 (E_RNA) where: Base-Base interactions energy: -135.415 where: short stacking energy: -75.406 Base-Backbone interact. energy: -1.894 local terms energy: -152.766128 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -24.993 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -265.827315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.827315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.827315 (E_RNA) where: Base-Base interactions energy: -130.687 where: short stacking energy: -76.008 Base-Backbone interact. energy: -0.570 local terms energy: -134.569808 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -280.763274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.763274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.763274 (E_RNA) where: Base-Base interactions energy: -146.181 where: short stacking energy: -94.395 Base-Backbone interact. energy: -0.190 local terms energy: -134.393097 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -11.448 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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -726.461239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.461239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.461239 (E_RNA) where: Base-Base interactions energy: -480.553 where: short stacking energy: -229.661 Base-Backbone interact. energy: -1.986 local terms energy: -243.922067 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -729.127272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.127272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.127272 (E_RNA) where: Base-Base interactions energy: -479.850 where: short stacking energy: -234.755 Base-Backbone interact. energy: -1.508 local terms energy: -247.769690 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -70.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -618.659659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.659659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.659659 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -189.312 Base-Backbone interact. energy: -0.921 local terms energy: -228.631779 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -572.412012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.412012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412012 (E_RNA) where: Base-Base interactions energy: -372.858 where: short stacking energy: -174.245 Base-Backbone interact. energy: -1.854 local terms energy: -197.700630 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -537.030477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.030477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.030477 (E_RNA) where: Base-Base interactions energy: -349.810 where: short stacking energy: -166.633 Base-Backbone interact. energy: -1.712 local terms energy: -185.508542 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -435.816438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.816438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.816438 (E_RNA) where: Base-Base interactions energy: -266.111 where: short stacking energy: -151.188 Base-Backbone interact. energy: -1.588 local terms energy: -168.117153 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -353.074227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.074227 (E_RNA) where: Base-Base interactions energy: -173.289 where: short stacking energy: -109.741 Base-Backbone interact. energy: 1.761 local terms energy: -181.546806 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -314.357019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.357019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.357019 (E_RNA) where: Base-Base interactions energy: -149.585 where: short stacking energy: -82.148 Base-Backbone interact. energy: 1.027 local terms energy: -165.799378 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -32.636 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -255.558944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.558944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.558944 (E_RNA) where: Base-Base interactions energy: -107.260 where: short stacking energy: -73.993 Base-Backbone interact. energy: 0.214 local terms energy: -148.513115 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -259.617987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.617987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.617987 (E_RNA) where: Base-Base interactions energy: -120.150 where: short stacking energy: -76.995 Base-Backbone interact. energy: -0.623 local terms energy: -138.844330 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -25.635 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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -719.789940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.789940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.789940 (E_RNA) where: Base-Base interactions energy: -487.389 where: short stacking energy: -230.045 Base-Backbone interact. energy: -2.462 local terms energy: -229.938463 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -714.760818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.760818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.760818 (E_RNA) where: Base-Base interactions energy: -485.256 where: short stacking energy: -233.590 Base-Backbone interact. energy: -0.199 local terms energy: -229.305209 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -67.915 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -636.181184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.181184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.181184 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -199.324 Base-Backbone interact. energy: -0.471 local terms energy: -210.779695 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -51.044 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -584.701842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.701842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.701842 (E_RNA) where: Base-Base interactions energy: -382.898 where: short stacking energy: -172.265 Base-Backbone interact. energy: 0.314 local terms energy: -202.118295 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -487.331760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.331760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.331760 (E_RNA) where: Base-Base interactions energy: -301.342 where: short stacking energy: -155.102 Base-Backbone interact. energy: -1.858 local terms energy: -184.132357 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -32.809 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -479.776138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.776138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776138 (E_RNA) where: Base-Base interactions energy: -284.929 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.584 local terms energy: -194.263247 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -39.623 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -349.667244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.667244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.667244 (E_RNA) where: Base-Base interactions energy: -188.705 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.444 local terms energy: -160.518836 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -17.352 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -364.192847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.192847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.192847 (E_RNA) where: Base-Base interactions energy: -193.315 where: short stacking energy: -98.368 Base-Backbone interact. energy: -1.161 local terms energy: -169.716641 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -226.249886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.249886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.249886 (E_RNA) where: Base-Base interactions energy: -90.341 where: short stacking energy: -79.363 Base-Backbone interact. energy: -0.670 local terms energy: -135.238181 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -194.722387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.722387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.722387 (E_RNA) where: Base-Base interactions energy: -63.879 where: short stacking energy: -59.755 Base-Backbone interact. energy: -0.010 local terms energy: -130.833294 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -29.114 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -742.263111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.263111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.263111 (E_RNA) where: Base-Base interactions energy: -498.427 where: short stacking energy: -237.348 Base-Backbone interact. energy: -1.219 local terms energy: -242.616394 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -67.089 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -711.979027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.979027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.979027 (E_RNA) where: Base-Base interactions energy: -476.089 where: short stacking energy: -205.972 Base-Backbone interact. energy: -2.465 local terms energy: -233.425142 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -620.528241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.528241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.528241 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -211.594 Base-Backbone interact. energy: 0.120 local terms energy: -207.592749 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -603.208106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.208106 (E_RNA) where: Base-Base interactions energy: -385.128 where: short stacking energy: -181.831 Base-Backbone interact. energy: -0.486 local terms energy: -217.593551 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -48.618 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -478.887163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.887163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.887163 (E_RNA) where: Base-Base interactions energy: -284.561 where: short stacking energy: -153.506 Base-Backbone interact. energy: -1.429 local terms energy: -192.897862 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -477.464724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.464724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.464724 (E_RNA) where: Base-Base interactions energy: -304.110 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.863 local terms energy: -172.491150 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -31.398 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -338.965565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.965565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.965565 (E_RNA) where: Base-Base interactions energy: -181.829 where: short stacking energy: -102.102 Base-Backbone interact. energy: -2.389 local terms energy: -154.747564 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -18.780 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -399.155209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.155209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.155209 (E_RNA) where: Base-Base interactions energy: -242.376 where: short stacking energy: -124.711 Base-Backbone interact. energy: -0.874 local terms energy: -155.905870 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -22.085 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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -230.261208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.261208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.261208 (E_RNA) where: Base-Base interactions energy: -92.511 where: short stacking energy: -71.471 Base-Backbone interact. energy: -1.220 local terms energy: -136.529360 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -26.005 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -204.884964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.884964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.884964 (E_RNA) where: Base-Base interactions energy: -80.010 where: short stacking energy: -64.879 Base-Backbone interact. energy: -0.434 local terms energy: -124.441684 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -732.868050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.868050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.868050 (E_RNA) where: Base-Base interactions energy: -503.619 where: short stacking energy: -235.398 Base-Backbone interact. energy: -2.133 local terms energy: -227.115591 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -66.373 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -725.282224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.282224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.282224 (E_RNA) where: Base-Base interactions energy: -478.891 where: short stacking energy: -220.238 Base-Backbone interact. energy: -1.557 local terms energy: -244.834982 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -626.198104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.198104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.198104 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -190.428 Base-Backbone interact. energy: -2.181 local terms energy: -224.397758 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -53.802 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -621.773000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.773000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.773000 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -195.251 Base-Backbone interact. energy: -3.358 local terms energy: -209.254052 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -499.012938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.012938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.012938 (E_RNA) where: Base-Base interactions energy: -301.664 where: short stacking energy: -170.747 Base-Backbone interact. energy: 0.775 local terms energy: -198.123963 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -35.003 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -514.574340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.574340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.574340 (E_RNA) where: Base-Base interactions energy: -328.297 where: short stacking energy: -139.005 Base-Backbone interact. energy: -2.161 local terms energy: -184.116136 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -330.868534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.868534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.868534 (E_RNA) where: Base-Base interactions energy: -167.751 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.812 local terms energy: -162.305627 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -20.013 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: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -398.298734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.298734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.298734 (E_RNA) where: Base-Base interactions energy: -231.320 where: short stacking energy: -117.265 Base-Backbone interact. energy: -1.255 local terms energy: -165.723363 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -20.842 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: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -219.545132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.545132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.545132 (E_RNA) where: Base-Base interactions energy: -84.934 where: short stacking energy: -72.243 Base-Backbone interact. energy: 0.852 local terms energy: -135.463199 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -26.532 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -209.802102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.802102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.802102 (E_RNA) where: Base-Base interactions energy: -74.518 where: short stacking energy: -47.310 Base-Backbone interact. energy: -0.075 local terms energy: -135.209048 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: 2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -744.569128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.569128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.569128 (E_RNA) where: Base-Base interactions energy: -508.323 where: short stacking energy: -237.160 Base-Backbone interact. energy: -1.125 local terms energy: -235.121116 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -68.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -704.865623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.865623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.865623 (E_RNA) where: Base-Base interactions energy: -469.962 where: short stacking energy: -208.594 Base-Backbone interact. energy: -0.910 local terms energy: -233.993556 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -58.134 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -624.951955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.951955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.951955 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -218.942 Base-Backbone interact. energy: -1.628 local terms energy: -228.774220 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -60.459 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -623.241419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.241419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.241419 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -186.464 Base-Backbone interact. energy: -1.380 local terms energy: -222.406572 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -30.070 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: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -514.987102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.987102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.987102 (E_RNA) where: Base-Base interactions energy: -317.367 where: short stacking energy: -168.159 Base-Backbone interact. energy: 0.482 local terms energy: -198.102338 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -470.672523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.672523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.672523 (E_RNA) where: Base-Base interactions energy: -279.848 where: short stacking energy: -174.801 Base-Backbone interact. energy: -0.291 local terms energy: -190.532928 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -28.796 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -398.671023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.671023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.671023 (E_RNA) where: Base-Base interactions energy: -250.942 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.609 local terms energy: -147.119402 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -318.365894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.365894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.365894 (E_RNA) where: Base-Base interactions energy: -136.291 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.727 local terms energy: -181.347398 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -22.667 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -225.710698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.710698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.710698 (E_RNA) where: Base-Base interactions energy: -86.952 where: short stacking energy: -64.294 Base-Backbone interact. energy: 2.120 local terms energy: -140.878673 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -209.741290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.741290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.741290 (E_RNA) where: Base-Base interactions energy: -86.649 where: short stacking energy: -77.099 Base-Backbone interact. energy: 2.503 local terms energy: -125.595165 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -754.071012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.071012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.071012 (E_RNA) where: Base-Base interactions energy: -503.282 where: short stacking energy: -251.941 Base-Backbone interact. energy: 0.625 local terms energy: -251.414066 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -709.274280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.274280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.274280 (E_RNA) where: Base-Base interactions energy: -480.741 where: short stacking energy: -230.771 Base-Backbone interact. energy: 0.392 local terms energy: -228.924456 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -656.090864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.090864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.090864 (E_RNA) where: Base-Base interactions energy: -439.910 where: short stacking energy: -218.763 Base-Backbone interact. energy: 0.882 local terms energy: -217.062638 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -591.826922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826922 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -180.786 Base-Backbone interact. energy: -1.347 local terms energy: -196.971433 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -502.940563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.940563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.940563 (E_RNA) where: Base-Base interactions energy: -325.486 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.546 local terms energy: -176.908500 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -34.160 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -463.811683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.811683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.811683 (E_RNA) where: Base-Base interactions energy: -282.765 where: short stacking energy: -144.309 Base-Backbone interact. energy: -1.075 local terms energy: -179.971624 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -413.084480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.084480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.084480 (E_RNA) where: Base-Base interactions energy: -253.912 where: short stacking energy: -113.378 Base-Backbone interact. energy: -1.002 local terms energy: -158.169507 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -317.789208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.789208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.789208 (E_RNA) where: Base-Base interactions energy: -177.408 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.761 local terms energy: -139.620332 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -7.268 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -257.823782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.823782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.823782 (E_RNA) where: Base-Base interactions energy: -109.198 where: short stacking energy: -73.174 Base-Backbone interact. energy: 0.134 local terms energy: -148.759724 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -229.796831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.796831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.796831 (E_RNA) where: Base-Base interactions energy: -86.692 where: short stacking energy: -84.501 Base-Backbone interact. energy: 2.531 local terms energy: -145.636623 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -15.017 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: 106 Temperature: 0.900000 Total energy: -755.326412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.326412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.326412 (E_RNA) where: Base-Base interactions energy: -498.343 where: short stacking energy: -244.716 Base-Backbone interact. energy: -0.964 local terms energy: -256.019260 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -39.844 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -708.206899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.206899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.206899 (E_RNA) where: Base-Base interactions energy: -467.090 where: short stacking energy: -212.405 Base-Backbone interact. energy: -3.130 local terms energy: -237.987397 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -647.695538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.695538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.695538 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -213.431 Base-Backbone interact. energy: -0.416 local terms energy: -221.320646 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -56.338 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: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -593.440770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.440770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.440770 (E_RNA) where: Base-Base interactions energy: -400.971 where: short stacking energy: -182.306 Base-Backbone interact. energy: 0.204 local terms energy: -192.673789 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -506.662821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.662821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.662821 (E_RNA) where: Base-Base interactions energy: -315.210 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.602 local terms energy: -190.850050 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -42.693 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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -486.524421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.524421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.524421 (E_RNA) where: Base-Base interactions energy: -306.960 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.076 local terms energy: -179.488161 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -39.773 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: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -443.515261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.515261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.515261 (E_RNA) where: Base-Base interactions energy: -279.508 where: short stacking energy: -146.307 Base-Backbone interact. energy: -0.701 local terms energy: -163.306567 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -33.702 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -331.551177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.551177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.551177 (E_RNA) where: Base-Base interactions energy: -171.776 where: short stacking energy: -117.519 Base-Backbone interact. energy: 0.196 local terms energy: -159.971069 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -260.552727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.552727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.552727 (E_RNA) where: Base-Base interactions energy: -127.619 where: short stacking energy: -98.345 Base-Backbone interact. energy: -0.536 local terms energy: -132.397620 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -23.154 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -197.953966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.953966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.953966 (E_RNA) where: Base-Base interactions energy: -73.659 where: short stacking energy: -67.108 Base-Backbone interact. energy: -1.486 local terms energy: -122.808470 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: 9.566 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: 107 Temperature: 0.900000 Total energy: -749.607226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.607226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.607226 (E_RNA) where: Base-Base interactions energy: -483.204 where: short stacking energy: -235.729 Base-Backbone interact. energy: -0.455 local terms energy: -265.947662 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -68.346 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -719.610122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.610122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.610122 (E_RNA) where: Base-Base interactions energy: -483.294 where: short stacking energy: -225.661 Base-Backbone interact. energy: -1.029 local terms energy: -235.286934 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -64.825 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -639.288173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.288173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.288173 (E_RNA) where: Base-Base interactions energy: -410.843 where: short stacking energy: -204.657 Base-Backbone interact. energy: -0.605 local terms energy: -227.840823 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -57.189 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -604.093804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.093804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.093804 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -190.842 Base-Backbone interact. energy: -3.309 local terms energy: -204.771371 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -463.556695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.556695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.556695 (E_RNA) where: Base-Base interactions energy: -281.421 where: short stacking energy: -148.437 Base-Backbone interact. energy: -2.266 local terms energy: -179.869566 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -36.094 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -446.655356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.655356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655356 (E_RNA) where: Base-Base interactions energy: -275.112 where: short stacking energy: -138.060 Base-Backbone interact. energy: -1.197 local terms energy: -170.346376 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -32.197 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: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -372.765171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.765171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.765171 (E_RNA) where: Base-Base interactions energy: -226.762 where: short stacking energy: -119.015 Base-Backbone interact. energy: -0.718 local terms energy: -145.285316 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -352.985522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.985522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.985522 (E_RNA) where: Base-Base interactions energy: -191.412 where: short stacking energy: -107.640 Base-Backbone interact. energy: -1.112 local terms energy: -160.461483 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -18.385 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -231.302277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.302277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.302277 (E_RNA) where: Base-Base interactions energy: -93.574 where: short stacking energy: -74.519 Base-Backbone interact. energy: 2.469 local terms energy: -140.197362 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -5.269 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -206.004099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.004099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.004099 (E_RNA) where: Base-Base interactions energy: -92.540 where: short stacking energy: -70.396 Base-Backbone interact. energy: 0.342 local terms energy: -113.806224 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: 4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -719.158407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.158407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.158407 (E_RNA) where: Base-Base interactions energy: -478.630 where: short stacking energy: -222.112 Base-Backbone interact. energy: -0.640 local terms energy: -239.888464 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -62.027 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: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -729.290946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.290946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.290946 (E_RNA) where: Base-Base interactions energy: -492.844 where: short stacking energy: -245.885 Base-Backbone interact. energy: -0.069 local terms energy: -236.378138 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -65.433 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -653.075255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.075255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.075255 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -196.000 Base-Backbone interact. energy: -1.387 local terms energy: -220.267896 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -612.554862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.554862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554862 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -183.140 Base-Backbone interact. energy: -0.575 local terms energy: -218.596348 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -44.986 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -494.834671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.834671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.834671 (E_RNA) where: Base-Base interactions energy: -309.389 where: short stacking energy: -151.132 Base-Backbone interact. energy: -1.051 local terms energy: -184.394934 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -475.020308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.020308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.020308 (E_RNA) where: Base-Base interactions energy: -301.396 where: short stacking energy: -160.154 Base-Backbone interact. energy: -1.226 local terms energy: -172.397571 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -35.441 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: 108 Temperature: 1.200000 Total energy: -370.386958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386958 (E_RNA) where: Base-Base interactions energy: -200.278 where: short stacking energy: -109.339 Base-Backbone interact. energy: 0.729 local terms energy: -170.837827 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -27.870 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: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -282.701030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.701030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.701030 (E_RNA) where: Base-Base interactions energy: -143.749 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.506 local terms energy: -138.446446 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -226.896766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.896766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.896766 (E_RNA) where: Base-Base interactions energy: -82.306 where: short stacking energy: -81.472 Base-Backbone interact. energy: 0.279 local terms energy: -144.870527 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -6.641 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: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -207.465230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.465230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.465230 (E_RNA) where: Base-Base interactions energy: -75.746 where: short stacking energy: -49.393 Base-Backbone interact. energy: -0.166 local terms energy: -131.552872 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: 7.901 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -736.783008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.783008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.783008 (E_RNA) where: Base-Base interactions energy: -501.413 where: short stacking energy: -219.376 Base-Backbone interact. energy: -2.184 local terms energy: -233.185070 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -63.588 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: 109 Temperature: 0.950000 Total energy: -717.968684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.968684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.968684 (E_RNA) where: Base-Base interactions energy: -485.807 where: short stacking energy: -228.631 Base-Backbone interact. energy: -1.322 local terms energy: -230.839825 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -67.107 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -650.207904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.207904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.207904 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -196.310 Base-Backbone interact. energy: -1.512 local terms energy: -219.739206 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -599.535944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.535944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535944 (E_RNA) where: Base-Base interactions energy: -390.693 where: short stacking energy: -197.055 Base-Backbone interact. energy: -2.825 local terms energy: -206.017749 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -52.986 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -511.698361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.698361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.698361 (E_RNA) where: Base-Base interactions energy: -315.243 where: short stacking energy: -153.696 Base-Backbone interact. energy: -2.057 local terms energy: -194.398551 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -476.146314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.146314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.146314 (E_RNA) where: Base-Base interactions energy: -311.271 where: short stacking energy: -155.705 Base-Backbone interact. energy: 0.645 local terms energy: -165.520282 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -385.701762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.701762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.701762 (E_RNA) where: Base-Base interactions energy: -217.274 where: short stacking energy: -131.892 Base-Backbone interact. energy: 1.986 local terms energy: -170.413147 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -302.164172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.164172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.164172 (E_RNA) where: Base-Base interactions energy: -149.200 where: short stacking energy: -111.436 Base-Backbone interact. energy: 0.350 local terms energy: -153.314358 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -228.894178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.894178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.894178 (E_RNA) where: Base-Base interactions energy: -101.949 where: short stacking energy: -88.317 Base-Backbone interact. energy: -0.524 local terms energy: -126.421256 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -7.497 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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -205.419156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.419156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.419156 (E_RNA) where: Base-Base interactions energy: -73.670 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.514 local terms energy: -131.234851 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: 2.481 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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -742.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.919885 (E_RNA) where: Base-Base interactions energy: -499.435 where: short stacking energy: -217.704 Base-Backbone interact. energy: -1.497 local terms energy: -241.987673 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -63.988 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -729.999788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.999788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.999788 (E_RNA) where: Base-Base interactions energy: -484.980 where: short stacking energy: -232.237 Base-Backbone interact. energy: 1.152 local terms energy: -246.172333 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -38.581 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -621.043219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.043219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.043219 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -187.316 Base-Backbone interact. energy: 0.660 local terms energy: -211.125838 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -592.064107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.064107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.064107 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -200.868 Base-Backbone interact. energy: -0.558 local terms energy: -200.791940 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -54.892 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -523.163734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.163734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.163734 (E_RNA) where: Base-Base interactions energy: -311.627 where: short stacking energy: -158.154 Base-Backbone interact. energy: -3.252 local terms energy: -208.284725 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -470.370225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.370225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.370225 (E_RNA) where: Base-Base interactions energy: -297.451 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.868 local terms energy: -172.050622 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -353.113212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.113212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.113212 (E_RNA) where: Base-Base interactions energy: -199.037 where: short stacking energy: -117.361 Base-Backbone interact. energy: -0.852 local terms energy: -153.223738 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -320.026270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.026270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.026270 (E_RNA) where: Base-Base interactions energy: -165.357 where: short stacking energy: -110.829 Base-Backbone interact. energy: -0.275 local terms energy: -154.394941 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -230.624726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.624726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.624726 (E_RNA) where: Base-Base interactions energy: -74.793 where: short stacking energy: -62.845 Base-Backbone interact. energy: 2.403 local terms energy: -158.235475 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -206.106465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.106465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.106465 (E_RNA) where: Base-Base interactions energy: -72.751 where: short stacking energy: -61.166 Base-Backbone interact. energy: -0.701 local terms energy: -132.654429 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -0.961 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -756.100240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.100240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.100240 (E_RNA) where: Base-Base interactions energy: -501.209 where: short stacking energy: -228.378 Base-Backbone interact. energy: -1.790 local terms energy: -253.100878 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -71.317 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -737.017692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.017692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.017692 (E_RNA) where: Base-Base interactions energy: -499.640 where: short stacking energy: -224.475 Base-Backbone interact. energy: -0.370 local terms energy: -237.008293 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -625.019816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.019816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.019816 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -203.024 Base-Backbone interact. energy: -1.332 local terms energy: -209.858892 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -47.376 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -525.446002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.446002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.446002 (E_RNA) where: Base-Base interactions energy: -328.358 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.909 local terms energy: -196.178407 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -588.703129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703129 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -181.922 Base-Backbone interact. energy: 2.117 local terms energy: -198.255611 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -41.901 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -478.441944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.441944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.441944 (E_RNA) where: Base-Base interactions energy: -271.599 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.886 local terms energy: -205.956486 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -41.054 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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -385.730354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.730354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.730354 (E_RNA) where: Base-Base interactions energy: -225.436 where: short stacking energy: -114.550 Base-Backbone interact. energy: -1.157 local terms energy: -159.136993 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -251.964422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.964422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.964422 (E_RNA) where: Base-Base interactions energy: -115.998 where: short stacking energy: -55.273 Base-Backbone interact. energy: 0.142 local terms energy: -136.108631 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: 4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -286.368530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.368530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.368530 (E_RNA) where: Base-Base interactions energy: -151.116 where: short stacking energy: -87.267 Base-Backbone interact. energy: 0.722 local terms energy: -135.974365 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -9.411 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -235.065117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.065117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.065117 (E_RNA) where: Base-Base interactions energy: -114.890 where: short stacking energy: -63.634 Base-Backbone interact. energy: 0.802 local terms energy: -120.977519 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -758.927631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.927631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.927631 (E_RNA) where: Base-Base interactions energy: -512.823 where: short stacking energy: -241.319 Base-Backbone interact. energy: -1.166 local terms energy: -244.938232 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -68.191 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -731.530972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.530972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.530972 (E_RNA) where: Base-Base interactions energy: -486.099 where: short stacking energy: -223.053 Base-Backbone interact. energy: -2.153 local terms energy: -243.278854 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -63.358 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: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -625.982401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.982401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.982401 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -186.308 Base-Backbone interact. energy: 0.906 local terms energy: -208.554162 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -37.970 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -556.063818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.063818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.063818 (E_RNA) where: Base-Base interactions energy: -354.714 where: short stacking energy: -170.951 Base-Backbone interact. energy: -1.966 local terms energy: -199.384077 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -45.205 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -547.010582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.010582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.010582 (E_RNA) where: Base-Base interactions energy: -365.586 where: short stacking energy: -175.738 Base-Backbone interact. energy: 0.647 local terms energy: -182.072210 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -462.705776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.705776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.705776 (E_RNA) where: Base-Base interactions energy: -276.623 where: short stacking energy: -146.648 Base-Backbone interact. energy: 0.188 local terms energy: -186.270375 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -377.213251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.213251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.213251 (E_RNA) where: Base-Base interactions energy: -233.031 where: short stacking energy: -116.454 Base-Backbone interact. energy: 1.240 local terms energy: -145.423121 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -14.390 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -276.517743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.517743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.517743 (E_RNA) where: Base-Base interactions energy: -124.891 where: short stacking energy: -99.576 Base-Backbone interact. energy: -1.100 local terms energy: -150.526996 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -319.639090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.639090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.639090 (E_RNA) where: Base-Base interactions energy: -180.985 where: short stacking energy: -95.546 Base-Backbone interact. energy: -1.277 local terms energy: -137.377188 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -9.410 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: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -190.024699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.024699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.024699 (E_RNA) where: Base-Base interactions energy: -80.518 where: short stacking energy: -73.348 Base-Backbone interact. energy: -0.799 local terms energy: -108.707589 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -747.204460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.204460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.204460 (E_RNA) where: Base-Base interactions energy: -488.541 where: short stacking energy: -212.912 Base-Backbone interact. energy: -1.314 local terms energy: -257.349168 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -718.097803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.097803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.097803 (E_RNA) where: Base-Base interactions energy: -484.391 where: short stacking energy: -229.468 Base-Backbone interact. energy: -1.770 local terms energy: -231.936641 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -40.151 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -634.395901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.395901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.395901 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -199.496 Base-Backbone interact. energy: -0.083 local terms energy: -211.910880 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -564.854380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.854380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854380 (E_RNA) where: Base-Base interactions energy: -358.792 where: short stacking energy: -171.434 Base-Backbone interact. energy: 0.185 local terms energy: -206.248243 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -546.410658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.410658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.410658 (E_RNA) where: Base-Base interactions energy: -348.795 where: short stacking energy: -174.550 Base-Backbone interact. energy: -1.887 local terms energy: -195.728059 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -43.969 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -439.277313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.277313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.277313 (E_RNA) where: Base-Base interactions energy: -256.575 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.631 local terms energy: -182.071606 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -24.353 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -371.981598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.981598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981598 (E_RNA) where: Base-Base interactions energy: -211.363 where: short stacking energy: -115.244 Base-Backbone interact. energy: 0.747 local terms energy: -161.365925 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -14.045 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -328.720928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.720928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.720928 (E_RNA) where: Base-Base interactions energy: -159.295 where: short stacking energy: -108.005 Base-Backbone interact. energy: -0.886 local terms energy: -168.539143 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -19.551 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -213.287972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.287972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.287972 (E_RNA) where: Base-Base interactions energy: -71.559 where: short stacking energy: -59.054 Base-Backbone interact. energy: -1.798 local terms energy: -139.930718 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -23.273 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -205.492031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.492031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.492031 (E_RNA) where: Base-Base interactions energy: -70.630 where: short stacking energy: -65.665 Base-Backbone interact. energy: 0.406 local terms energy: -135.267269 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -31.651 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -739.419242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.419242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.419242 (E_RNA) where: Base-Base interactions energy: -492.120 where: short stacking energy: -233.318 Base-Backbone interact. energy: -1.289 local terms energy: -246.010149 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -61.186 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -748.453725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.453725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.453725 (E_RNA) where: Base-Base interactions energy: -503.270 where: short stacking energy: -230.963 Base-Backbone interact. energy: -1.361 local terms energy: -243.822813 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -69.833 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: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -640.163392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.163392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.163392 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -183.596 Base-Backbone interact. energy: -2.578 local terms energy: -232.744204 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -576.623988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.623988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.623988 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -195.895 Base-Backbone interact. energy: -1.126 local terms energy: -201.220722 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -463.872197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.872197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.872197 (E_RNA) where: Base-Base interactions energy: -274.391 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.410 local terms energy: -189.071413 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -40.509 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -508.593891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.593891 (E_RNA) where: Base-Base interactions energy: -332.082 where: short stacking energy: -155.016 Base-Backbone interact. energy: 2.228 local terms energy: -178.740158 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -44.334 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -356.343625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.343625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.343625 (E_RNA) where: Base-Base interactions energy: -201.847 where: short stacking energy: -115.447 Base-Backbone interact. energy: 1.000 local terms energy: -155.497079 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -322.690573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.690573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.690573 (E_RNA) where: Base-Base interactions energy: -157.333 where: short stacking energy: -99.077 Base-Backbone interact. energy: 1.062 local terms energy: -166.418866 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -232.466362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.466362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.466362 (E_RNA) where: Base-Base interactions energy: -83.653 where: short stacking energy: -70.214 Base-Backbone interact. energy: 1.385 local terms energy: -150.198449 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.886 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: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -217.866737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.866737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.866737 (E_RNA) where: Base-Base interactions energy: -74.854 where: short stacking energy: -69.121 Base-Backbone interact. energy: -1.084 local terms energy: -141.928812 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -751.748773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.748773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.748773 (E_RNA) where: Base-Base interactions energy: -511.738 where: short stacking energy: -232.465 Base-Backbone interact. energy: -1.800 local terms energy: -238.210994 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -66.069 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: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -734.480488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.480488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.480488 (E_RNA) where: Base-Base interactions energy: -486.046 where: short stacking energy: -241.271 Base-Backbone interact. energy: -0.725 local terms energy: -247.708722 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -71.772 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: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -682.695638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.695638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.695638 (E_RNA) where: Base-Base interactions energy: -463.906 where: short stacking energy: -196.740 Base-Backbone interact. energy: -2.380 local terms energy: -216.410419 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -59.344 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: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -624.909829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.909829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.909829 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -202.565 Base-Backbone interact. energy: -2.954 local terms energy: -212.651847 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -521.075037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.075037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.075037 (E_RNA) where: Base-Base interactions energy: -313.170 where: short stacking energy: -173.123 Base-Backbone interact. energy: -1.182 local terms energy: -206.722599 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -43.404 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -489.357408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.357408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357408 (E_RNA) where: Base-Base interactions energy: -302.064 where: short stacking energy: -139.812 Base-Backbone interact. energy: -1.377 local terms energy: -185.916155 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -33.326 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: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -343.154692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.154692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.154692 (E_RNA) where: Base-Base interactions energy: -200.501 where: short stacking energy: -121.711 Base-Backbone interact. energy: -0.885 local terms energy: -141.769284 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -316.948636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.948636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.948636 (E_RNA) where: Base-Base interactions energy: -169.877 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.544 local terms energy: -146.527606 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -14.637 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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -227.779572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.779572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.779572 (E_RNA) where: Base-Base interactions energy: -95.109 where: short stacking energy: -69.952 Base-Backbone interact. energy: -1.787 local terms energy: -130.883452 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -232.656493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.656493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.656493 (E_RNA) where: Base-Base interactions energy: -125.031 where: short stacking energy: -54.525 Base-Backbone interact. energy: -1.234 local terms energy: -106.391624 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: 2.353 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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -752.879397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.879397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.879397 (E_RNA) where: Base-Base interactions energy: -501.303 where: short stacking energy: -236.258 Base-Backbone interact. energy: -1.623 local terms energy: -249.953275 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -69.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -722.010906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.010906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.010906 (E_RNA) where: Base-Base interactions energy: -482.027 where: short stacking energy: -229.139 Base-Backbone interact. energy: -0.007 local terms energy: -239.976700 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -62.651 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: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -685.119364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.119364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.119364 (E_RNA) where: Base-Base interactions energy: -473.432 where: short stacking energy: -220.512 Base-Backbone interact. energy: -0.389 local terms energy: -211.298917 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -601.961585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.961585 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -193.095 Base-Backbone interact. energy: -1.012 local terms energy: -208.065451 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -32.515 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -498.355638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.355638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.355638 (E_RNA) where: Base-Base interactions energy: -309.582 where: short stacking energy: -157.384 Base-Backbone interact. energy: 0.311 local terms energy: -189.084576 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -26.572 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -501.803903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.803903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.803903 (E_RNA) where: Base-Base interactions energy: -307.506 where: short stacking energy: -146.809 Base-Backbone interact. energy: -2.525 local terms energy: -191.773511 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -346.740336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.740336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.740336 (E_RNA) where: Base-Base interactions energy: -189.843 where: short stacking energy: -107.153 Base-Backbone interact. energy: -0.907 local terms energy: -155.990979 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -13.619 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -291.741069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.741069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.741069 (E_RNA) where: Base-Base interactions energy: -141.001 where: short stacking energy: -78.267 Base-Backbone interact. energy: 0.725 local terms energy: -151.464580 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -14.817 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -215.425069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.425069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.425069 (E_RNA) where: Base-Base interactions energy: -80.936 where: short stacking energy: -68.302 Base-Backbone interact. energy: -1.726 local terms energy: -132.762826 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -1.406 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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -215.219564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.219564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.219564 (E_RNA) where: Base-Base interactions energy: -76.811 where: short stacking energy: -54.300 Base-Backbone interact. energy: 0.068 local terms energy: -138.476705 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: 7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -765.393761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.393761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.393761 (E_RNA) where: Base-Base interactions energy: -512.596 where: short stacking energy: -249.780 Base-Backbone interact. energy: -1.499 local terms energy: -251.298923 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -74.016 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -689.497183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.497183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.497183 (E_RNA) where: Base-Base interactions energy: -458.715 where: short stacking energy: -204.631 Base-Backbone interact. energy: -0.448 local terms energy: -230.334076 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -60.999 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: 117 Temperature: 1.000000 Total energy: -708.251568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.251568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.251568 (E_RNA) where: Base-Base interactions energy: -480.584 where: short stacking energy: -231.821 Base-Backbone interact. energy: -1.235 local terms energy: -226.431995 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -577.366988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.366988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.366988 (E_RNA) where: Base-Base interactions energy: -364.915 where: short stacking energy: -185.479 Base-Backbone interact. energy: -1.343 local terms energy: -211.108808 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -551.719183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.719183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.719183 (E_RNA) where: Base-Base interactions energy: -368.889 where: short stacking energy: -193.942 Base-Backbone interact. energy: -1.356 local terms energy: -181.474340 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -489.676233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.676233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.676233 (E_RNA) where: Base-Base interactions energy: -310.708 where: short stacking energy: -145.465 Base-Backbone interact. energy: 2.654 local terms energy: -181.621993 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -346.601284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.601284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.601284 (E_RNA) where: Base-Base interactions energy: -167.904 where: short stacking energy: -103.885 Base-Backbone interact. energy: -2.323 local terms energy: -176.374911 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -14.736 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -286.171758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.171758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.171758 (E_RNA) where: Base-Base interactions energy: -148.776 where: short stacking energy: -100.994 Base-Backbone interact. energy: 0.406 local terms energy: -137.801933 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -217.693352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.693352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.693352 (E_RNA) where: Base-Base interactions energy: -79.056 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.929 local terms energy: -137.708806 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -1.781 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: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -213.746035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.746035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.746035 (E_RNA) where: Base-Base interactions energy: -83.412 where: short stacking energy: -54.098 Base-Backbone interact. energy: -0.324 local terms energy: -130.010302 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: 9.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -785.136156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.136156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.136156 (E_RNA) where: Base-Base interactions energy: -527.337 where: short stacking energy: -242.638 Base-Backbone interact. energy: -0.576 local terms energy: -257.223245 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -72.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -705.054198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.054198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.054198 (E_RNA) where: Base-Base interactions energy: -470.920 where: short stacking energy: -217.009 Base-Backbone interact. energy: -2.456 local terms energy: -231.677969 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -49.512 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: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -696.279325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.279325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.279325 (E_RNA) where: Base-Base interactions energy: -473.537 where: short stacking energy: -216.758 Base-Backbone interact. energy: -1.358 local terms energy: -221.383718 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -619.959679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.959679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.959679 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -191.626 Base-Backbone interact. energy: -2.041 local terms energy: -231.081334 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -60.618 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -552.375660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.375660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.375660 (E_RNA) where: Base-Base interactions energy: -367.029 where: short stacking energy: -183.948 Base-Backbone interact. energy: -0.660 local terms energy: -184.687384 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -41.085 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -495.880483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.880483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.880483 (E_RNA) where: Base-Base interactions energy: -312.100 where: short stacking energy: -146.325 Base-Backbone interact. energy: 0.812 local terms energy: -184.591670 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -32.351 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: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -332.605524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.605524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.605524 (E_RNA) where: Base-Base interactions energy: -168.386 where: short stacking energy: -104.397 Base-Backbone interact. energy: -3.170 local terms energy: -161.049608 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -18.321 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: 118 Temperature: 1.250000 Total energy: -293.245957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.245957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.245957 (E_RNA) where: Base-Base interactions energy: -145.394 where: short stacking energy: -94.310 Base-Backbone interact. energy: -0.299 local terms energy: -147.552904 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -4.900 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: 118 Temperature: 1.300000 Total energy: -246.790024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.790024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.790024 (E_RNA) where: Base-Base interactions energy: -110.536 where: short stacking energy: -69.063 Base-Backbone interact. energy: -1.162 local terms energy: -135.091500 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -6.629 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: 118 Temperature: 1.350000 Total energy: -191.426785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.426785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.426785 (E_RNA) where: Base-Base interactions energy: -57.433 where: short stacking energy: -56.798 Base-Backbone interact. energy: -1.287 local terms energy: -132.706800 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: 7.886 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -752.094350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.094350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.094350 (E_RNA) where: Base-Base interactions energy: -498.003 where: short stacking energy: -236.411 Base-Backbone interact. energy: -1.220 local terms energy: -252.871254 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -704.980477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.980477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.980477 (E_RNA) where: Base-Base interactions energy: -468.786 where: short stacking energy: -209.616 Base-Backbone interact. energy: -0.458 local terms energy: -235.736188 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -61.004 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -679.911520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.911520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.911520 (E_RNA) where: Base-Base interactions energy: -448.892 where: short stacking energy: -219.095 Base-Backbone interact. energy: -2.329 local terms energy: -228.691020 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -57.747 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -552.395725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395725 (E_RNA) where: Base-Base interactions energy: -342.760 where: short stacking energy: -186.274 Base-Backbone interact. energy: -0.726 local terms energy: -208.909855 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -43.056 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: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -580.969872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969872 (E_RNA) where: Base-Base interactions energy: -387.372 where: short stacking energy: -177.112 Base-Backbone interact. energy: -1.898 local terms energy: -191.699555 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -26.851 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -486.679184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.679184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.679184 (E_RNA) where: Base-Base interactions energy: -311.257 where: short stacking energy: -145.279 Base-Backbone interact. energy: 0.644 local terms energy: -176.066654 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -27.566 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: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -346.804075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.804075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.804075 (E_RNA) where: Base-Base interactions energy: -194.254 where: short stacking energy: -131.285 Base-Backbone interact. energy: -1.418 local terms energy: -151.131679 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -323.930904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.930904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.930904 (E_RNA) where: Base-Base interactions energy: -166.817 where: short stacking energy: -113.197 Base-Backbone interact. energy: -2.705 local terms energy: -154.409250 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -19.494 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -239.598109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.598109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.598109 (E_RNA) where: Base-Base interactions energy: -102.902 where: short stacking energy: -79.765 Base-Backbone interact. energy: -0.057 local terms energy: -136.639446 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -195.573780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.573780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.573780 (E_RNA) where: Base-Base interactions energy: -66.058 where: short stacking energy: -64.319 Base-Backbone interact. energy: 0.639 local terms energy: -130.154586 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -23.184 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -712.012242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.012242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.012242 (E_RNA) where: Base-Base interactions energy: -469.504 where: short stacking energy: -215.406 Base-Backbone interact. energy: -1.787 local terms energy: -240.721248 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -59.390 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: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -741.204067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.204067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.204067 (E_RNA) where: Base-Base interactions energy: -482.541 where: short stacking energy: -234.335 Base-Backbone interact. energy: -1.796 local terms energy: -256.866511 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -666.392418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.392418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.392418 (E_RNA) where: Base-Base interactions energy: -448.787 where: short stacking energy: -202.678 Base-Backbone interact. energy: 2.137 local terms energy: -219.742600 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -53.436 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -562.965979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965979 (E_RNA) where: Base-Base interactions energy: -356.961 where: short stacking energy: -189.330 Base-Backbone interact. energy: -0.469 local terms energy: -205.535498 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -567.009446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009446 (E_RNA) where: Base-Base interactions energy: -368.321 where: short stacking energy: -166.954 Base-Backbone interact. energy: 1.399 local terms energy: -200.087406 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -479.289970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.289970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.289970 (E_RNA) where: Base-Base interactions energy: -308.244 where: short stacking energy: -150.147 Base-Backbone interact. energy: -1.277 local terms energy: -169.768497 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -390.113906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.113906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.113906 (E_RNA) where: Base-Base interactions energy: -214.013 where: short stacking energy: -110.411 Base-Backbone interact. energy: -1.201 local terms energy: -174.899859 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -24.879 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -311.385857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.385857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.385857 (E_RNA) where: Base-Base interactions energy: -170.933 where: short stacking energy: -70.809 Base-Backbone interact. energy: 5.423 local terms energy: -145.875473 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -242.620719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.620719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.620719 (E_RNA) where: Base-Base interactions energy: -115.521 where: short stacking energy: -76.562 Base-Backbone interact. energy: 0.846 local terms energy: -127.945587 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -7.313 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -199.441892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.441892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.441892 (E_RNA) where: Base-Base interactions energy: -65.065 where: short stacking energy: -59.124 Base-Backbone interact. energy: -1.113 local terms energy: -133.264747 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: 7.414 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -721.387084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.387084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.387084 (E_RNA) where: Base-Base interactions energy: -481.521 where: short stacking energy: -210.936 Base-Backbone interact. energy: -0.160 local terms energy: -239.705153 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -752.989179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.989179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.989179 (E_RNA) where: Base-Base interactions energy: -482.711 where: short stacking energy: -231.259 Base-Backbone interact. energy: -1.004 local terms energy: -269.274494 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -676.299134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.299134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.299134 (E_RNA) where: Base-Base interactions energy: -468.222 where: short stacking energy: -216.238 Base-Backbone interact. energy: -1.297 local terms energy: -206.780875 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -624.432990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.432990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.432990 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -207.629 Base-Backbone interact. energy: 0.377 local terms energy: -205.521816 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -60.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -514.707966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.707966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.707966 (E_RNA) where: Base-Base interactions energy: -325.078 where: short stacking energy: -165.260 Base-Backbone interact. energy: 0.085 local terms energy: -189.714895 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -23.139 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -491.135507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.135507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.135507 (E_RNA) where: Base-Base interactions energy: -313.402 where: short stacking energy: -157.119 Base-Backbone interact. energy: -1.204 local terms energy: -176.528841 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -424.079730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.079730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.079730 (E_RNA) where: Base-Base interactions energy: -244.206 where: short stacking energy: -128.714 Base-Backbone interact. energy: -0.092 local terms energy: -179.781614 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -30.223 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: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -238.020507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.020507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.020507 (E_RNA) where: Base-Base interactions energy: -103.997 where: short stacking energy: -86.709 Base-Backbone interact. energy: -1.198 local terms energy: -132.824833 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: 0.385 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -283.152526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.152526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.152526 (E_RNA) where: Base-Base interactions energy: -150.196 where: short stacking energy: -78.763 Base-Backbone interact. energy: -0.841 local terms energy: -132.116015 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -217.482487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.482487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.482487 (E_RNA) where: Base-Base interactions energy: -94.541 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.975 local terms energy: -121.966452 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -769.215635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.215635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.215635 (E_RNA) where: Base-Base interactions energy: -510.917 where: short stacking energy: -243.327 Base-Backbone interact. energy: -0.606 local terms energy: -257.692648 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -714.098897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.098897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.098897 (E_RNA) where: Base-Base interactions energy: -477.992 where: short stacking energy: -226.409 Base-Backbone interact. energy: 0.057 local terms energy: -236.164005 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -680.959903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.959903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.959903 (E_RNA) where: Base-Base interactions energy: -454.248 where: short stacking energy: -211.270 Base-Backbone interact. energy: -1.471 local terms energy: -225.240567 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -58.555 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: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -606.743055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.743055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.743055 (E_RNA) where: Base-Base interactions energy: -388.050 where: short stacking energy: -190.525 Base-Backbone interact. energy: -1.383 local terms energy: -217.309274 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -540.209716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.209716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209716 (E_RNA) where: Base-Base interactions energy: -344.057 where: short stacking energy: -159.063 Base-Backbone interact. energy: 0.005 local terms energy: -196.157676 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -545.949246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.949246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.949246 (E_RNA) where: Base-Base interactions energy: -350.590 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.632 local terms energy: -194.727547 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -37.872 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -464.006228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.006228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.006228 (E_RNA) where: Base-Base interactions energy: -293.137 where: short stacking energy: -140.546 Base-Backbone interact. energy: -2.506 local terms energy: -168.362925 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -31.446 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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -234.901888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.901888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.901888 (E_RNA) where: Base-Base interactions energy: -103.013 where: short stacking energy: -78.753 Base-Backbone interact. energy: -1.166 local terms energy: -130.723654 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: 6.454 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -264.331717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.331717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.331717 (E_RNA) where: Base-Base interactions energy: -118.360 where: short stacking energy: -72.592 Base-Backbone interact. energy: -3.026 local terms energy: -142.945133 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -262.299112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.299112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.299112 (E_RNA) where: Base-Base interactions energy: -144.964 where: short stacking energy: -68.750 Base-Backbone interact. energy: 3.518 local terms energy: -120.853387 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: 2.775 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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -754.707322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.707322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.707322 (E_RNA) where: Base-Base interactions energy: -500.371 where: short stacking energy: -245.197 Base-Backbone interact. energy: -1.188 local terms energy: -253.148236 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -27.020 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -701.989546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.989546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.989546 (E_RNA) where: Base-Base interactions energy: -481.194 where: short stacking energy: -214.942 Base-Backbone interact. energy: -1.832 local terms energy: -218.963657 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -690.742761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.742761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.742761 (E_RNA) where: Base-Base interactions energy: -469.155 where: short stacking energy: -202.998 Base-Backbone interact. energy: -2.278 local terms energy: -219.309817 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -586.338302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.338302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338302 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -182.616 Base-Backbone interact. energy: -0.148 local terms energy: -209.742724 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -532.671930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.671930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.671930 (E_RNA) where: Base-Base interactions energy: -335.299 where: short stacking energy: -154.882 Base-Backbone interact. energy: -1.616 local terms energy: -195.757386 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -521.151041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.151041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.151041 (E_RNA) where: Base-Base interactions energy: -333.031 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.987 local terms energy: -187.132743 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -505.082846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.082846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.082846 (E_RNA) where: Base-Base interactions energy: -320.655 where: short stacking energy: -162.662 Base-Backbone interact. energy: -1.248 local terms energy: -183.179669 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -287.513776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.513776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.513776 (E_RNA) where: Base-Base interactions energy: -147.467 where: short stacking energy: -97.715 Base-Backbone interact. energy: -0.142 local terms energy: -139.904871 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: 1.107 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: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -228.512335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.512335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.512335 (E_RNA) where: Base-Base interactions energy: -98.399 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.144 local terms energy: -129.969342 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -10.121 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: 123 Temperature: 1.350000 Total energy: -228.730991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.730991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.730991 (E_RNA) where: Base-Base interactions energy: -107.659 where: short stacking energy: -68.379 Base-Backbone interact. energy: -1.219 local terms energy: -119.852978 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: 1.846 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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -749.734110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.734110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.734110 (E_RNA) where: Base-Base interactions energy: -487.506 where: short stacking energy: -236.612 Base-Backbone interact. energy: -0.743 local terms energy: -261.485096 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -74.698 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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -736.596883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.596883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.596883 (E_RNA) where: Base-Base interactions energy: -486.835 where: short stacking energy: -224.565 Base-Backbone interact. energy: -0.655 local terms energy: -249.107366 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -41.551 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -693.789374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.789374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.789374 (E_RNA) where: Base-Base interactions energy: -473.811 where: short stacking energy: -221.746 Base-Backbone interact. energy: -0.116 local terms energy: -219.862637 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -53.514 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: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -588.577590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577590 (E_RNA) where: Base-Base interactions energy: -375.535 where: short stacking energy: -175.656 Base-Backbone interact. energy: -1.219 local terms energy: -211.823079 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -53.059 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -551.069013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069013 (E_RNA) where: Base-Base interactions energy: -349.785 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.502 local terms energy: -200.781911 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -515.907992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.907992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907992 (E_RNA) where: Base-Base interactions energy: -318.869 where: short stacking energy: -155.075 Base-Backbone interact. energy: -2.515 local terms energy: -194.524085 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -31.418 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -475.768135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.768135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.768135 (E_RNA) where: Base-Base interactions energy: -309.403 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.691 local terms energy: -165.674164 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -347.800631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.800631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.800631 (E_RNA) where: Base-Base interactions energy: -191.477 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.634 local terms energy: -155.689647 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -28.266 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -280.753204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.753204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.753204 (E_RNA) where: Base-Base interactions energy: -142.020 where: short stacking energy: -85.114 Base-Backbone interact. energy: 0.903 local terms energy: -139.636223 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -4.959 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -227.725113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.725113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.725113 (E_RNA) where: Base-Base interactions energy: -90.248 where: short stacking energy: -65.540 Base-Backbone interact. energy: -0.035 local terms energy: -137.442286 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: 1.669 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -759.211883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.211883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.211883 (E_RNA) where: Base-Base interactions energy: -510.373 where: short stacking energy: -247.152 Base-Backbone interact. energy: -0.057 local terms energy: -248.782229 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -708.424651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.424651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.424651 (E_RNA) where: Base-Base interactions energy: -485.726 where: short stacking energy: -215.761 Base-Backbone interact. energy: 1.981 local terms energy: -224.679726 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -684.187724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.187724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.187724 (E_RNA) where: Base-Base interactions energy: -457.915 where: short stacking energy: -203.498 Base-Backbone interact. energy: -0.926 local terms energy: -225.346531 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -27.717 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -575.609392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609392 (E_RNA) where: Base-Base interactions energy: -386.235 where: short stacking energy: -169.854 Base-Backbone interact. energy: -1.372 local terms energy: -188.002324 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -559.684370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.684370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684370 (E_RNA) where: Base-Base interactions energy: -360.680 where: short stacking energy: -163.242 Base-Backbone interact. energy: 1.970 local terms energy: -200.974497 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -490.721378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.721378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721378 (E_RNA) where: Base-Base interactions energy: -322.405 where: short stacking energy: -144.280 Base-Backbone interact. energy: -0.401 local terms energy: -167.915110 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -29.123 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -469.392002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.392002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.392002 (E_RNA) where: Base-Base interactions energy: -289.650 where: short stacking energy: -128.201 Base-Backbone interact. energy: 2.254 local terms energy: -181.996064 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -28.760 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -383.348952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.348952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.348952 (E_RNA) where: Base-Base interactions energy: -236.960 where: short stacking energy: -124.835 Base-Backbone interact. energy: -1.174 local terms energy: -145.215285 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -303.628791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.628791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.628791 (E_RNA) where: Base-Base interactions energy: -142.506 where: short stacking energy: -93.811 Base-Backbone interact. energy: -1.527 local terms energy: -159.595501 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -16.817 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -211.428581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.428581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.428581 (E_RNA) where: Base-Base interactions energy: -84.003 where: short stacking energy: -72.348 Base-Backbone interact. energy: 0.179 local terms energy: -127.604617 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -753.782042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.782042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.782042 (E_RNA) where: Base-Base interactions energy: -513.599 where: short stacking energy: -242.945 Base-Backbone interact. energy: -0.179 local terms energy: -240.003830 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -22.726 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: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -707.761174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.761174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.761174 (E_RNA) where: Base-Base interactions energy: -478.851 where: short stacking energy: -202.247 Base-Backbone interact. energy: 1.190 local terms energy: -230.100773 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -33.202 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -709.282593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.282593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.282593 (E_RNA) where: Base-Base interactions energy: -473.462 where: short stacking energy: -206.607 Base-Backbone interact. energy: 2.696 local terms energy: -238.516393 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -57.153 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -558.445067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.445067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445067 (E_RNA) where: Base-Base interactions energy: -352.167 where: short stacking energy: -189.636 Base-Backbone interact. energy: 1.738 local terms energy: -208.016645 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -518.080299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.080299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080299 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -170.198 Base-Backbone interact. energy: -2.434 local terms energy: -177.031628 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -44.068 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -546.385839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.385839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.385839 (E_RNA) where: Base-Base interactions energy: -337.962 where: short stacking energy: -180.140 Base-Backbone interact. energy: -1.164 local terms energy: -207.259274 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -408.217029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.217029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.217029 (E_RNA) where: Base-Base interactions energy: -244.550 where: short stacking energy: -138.652 Base-Backbone interact. energy: 0.797 local terms energy: -164.463349 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -398.890720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.890720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.890720 (E_RNA) where: Base-Base interactions energy: -232.792 where: short stacking energy: -105.820 Base-Backbone interact. energy: -1.467 local terms energy: -164.631307 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -278.242361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.242361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.242361 (E_RNA) where: Base-Base interactions energy: -139.046 where: short stacking energy: -82.841 Base-Backbone interact. energy: -1.615 local terms energy: -137.581663 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -6.794 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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -202.497733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.497733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.497733 (E_RNA) where: Base-Base interactions energy: -68.874 where: short stacking energy: -56.535 Base-Backbone interact. energy: -1.272 local terms energy: -132.352585 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -2.448 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: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -741.481320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.481320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.481320 (E_RNA) where: Base-Base interactions energy: -479.899 where: short stacking energy: -235.529 Base-Backbone interact. energy: -2.104 local terms energy: -259.478255 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -720.949038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.949038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.949038 (E_RNA) where: Base-Base interactions energy: -488.915 where: short stacking energy: -210.719 Base-Backbone interact. energy: -0.053 local terms energy: -231.980594 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -700.768458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.768458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.768458 (E_RNA) where: Base-Base interactions energy: -473.306 where: short stacking energy: -197.592 Base-Backbone interact. energy: -1.435 local terms energy: -226.028057 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -54.412 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -573.143477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.143477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143477 (E_RNA) where: Base-Base interactions energy: -358.818 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.436 local terms energy: -213.889396 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -541.500765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.500765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500765 (E_RNA) where: Base-Base interactions energy: -336.975 where: short stacking energy: -177.123 Base-Backbone interact. energy: -1.511 local terms energy: -203.014059 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -39.534 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: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -516.939225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.939225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.939225 (E_RNA) where: Base-Base interactions energy: -313.888 where: short stacking energy: -157.985 Base-Backbone interact. energy: -2.801 local terms energy: -200.250732 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -413.692001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.692001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.692001 (E_RNA) where: Base-Base interactions energy: -243.073 where: short stacking energy: -130.931 Base-Backbone interact. energy: -0.512 local terms energy: -170.106479 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -24.585 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: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -413.440221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.440221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.440221 (E_RNA) where: Base-Base interactions energy: -250.004 where: short stacking energy: -123.137 Base-Backbone interact. energy: -0.018 local terms energy: -163.418826 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -282.198487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.198487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.198487 (E_RNA) where: Base-Base interactions energy: -143.989 where: short stacking energy: -90.723 Base-Backbone interact. energy: 0.992 local terms energy: -139.200808 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -7.803 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: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -237.704394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.704394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.704394 (E_RNA) where: Base-Base interactions energy: -93.531 where: short stacking energy: -64.959 Base-Backbone interact. energy: -1.054 local terms energy: -143.118774 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -5.091 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -740.293555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.293555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.293555 (E_RNA) where: Base-Base interactions energy: -504.716 where: short stacking energy: -231.102 Base-Backbone interact. energy: -0.239 local terms energy: -235.338522 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -63.493 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -716.276462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.276462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.276462 (E_RNA) where: Base-Base interactions energy: -484.956 where: short stacking energy: -240.023 Base-Backbone interact. energy: -1.977 local terms energy: -229.343610 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -66.780 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -701.699198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.699198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.699198 (E_RNA) where: Base-Base interactions energy: -487.677 where: short stacking energy: -209.891 Base-Backbone interact. energy: -1.993 local terms energy: -212.028962 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -53.573 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -553.862432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.862432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.862432 (E_RNA) where: Base-Base interactions energy: -348.929 where: short stacking energy: -176.330 Base-Backbone interact. energy: -0.785 local terms energy: -204.148715 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -26.139 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -561.388729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.388729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.388729 (E_RNA) where: Base-Base interactions energy: -364.491 where: short stacking energy: -185.990 Base-Backbone interact. energy: 0.287 local terms energy: -197.185087 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -33.008 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -515.622902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.622902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.622902 (E_RNA) where: Base-Base interactions energy: -329.830 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.947 local terms energy: -184.845529 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -417.746803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.746803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.746803 (E_RNA) where: Base-Base interactions energy: -238.485 where: short stacking energy: -115.934 Base-Backbone interact. energy: 1.588 local terms energy: -180.849103 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -16.644 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: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -400.600655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.600655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.600655 (E_RNA) where: Base-Base interactions energy: -269.400 where: short stacking energy: -110.891 Base-Backbone interact. energy: -0.790 local terms energy: -130.410054 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -17.556 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -311.816489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.816489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.816489 (E_RNA) where: Base-Base interactions energy: -158.084 where: short stacking energy: -94.501 Base-Backbone interact. energy: -1.239 local terms energy: -152.492970 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -14.162 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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -201.985383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.985383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.985383 (E_RNA) where: Base-Base interactions energy: -80.041 where: short stacking energy: -61.590 Base-Backbone interact. energy: 6.775 local terms energy: -128.720070 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: 12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -732.230299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.230299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.230299 (E_RNA) where: Base-Base interactions energy: -491.884 where: short stacking energy: -222.447 Base-Backbone interact. energy: -0.407 local terms energy: -239.938473 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -695.322230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.322230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.322230 (E_RNA) where: Base-Base interactions energy: -459.961 where: short stacking energy: -193.707 Base-Backbone interact. energy: 1.432 local terms energy: -236.793577 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -54.861 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -679.891261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.891261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.891261 (E_RNA) where: Base-Base interactions energy: -449.684 where: short stacking energy: -216.881 Base-Backbone interact. energy: -1.016 local terms energy: -229.191010 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -593.618718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.618718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.618718 (E_RNA) where: Base-Base interactions energy: -382.994 where: short stacking energy: -204.465 Base-Backbone interact. energy: -1.140 local terms energy: -209.484805 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -566.963661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.963661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.963661 (E_RNA) where: Base-Base interactions energy: -366.085 where: short stacking energy: -194.739 Base-Backbone interact. energy: -0.418 local terms energy: -200.460790 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.085 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -539.387918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.387918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.387918 (E_RNA) where: Base-Base interactions energy: -349.459 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.593 local terms energy: -189.336313 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -44.652 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -405.809048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.809048 (E_RNA) where: Base-Base interactions energy: -235.694 where: short stacking energy: -127.921 Base-Backbone interact. energy: -0.602 local terms energy: -169.513451 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -400.864409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.864409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.864409 (E_RNA) where: Base-Base interactions energy: -257.504 where: short stacking energy: -124.225 Base-Backbone interact. energy: -1.800 local terms energy: -141.560035 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -279.364973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.364973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.364973 (E_RNA) where: Base-Base interactions energy: -135.712 where: short stacking energy: -89.075 Base-Backbone interact. energy: -1.250 local terms energy: -142.402417 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -19.220 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -208.981477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.981477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.981477 (E_RNA) where: Base-Base interactions energy: -85.956 where: short stacking energy: -79.649 Base-Backbone interact. energy: -1.170 local terms energy: -121.855713 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -1.527 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -730.656308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.656308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.656308 (E_RNA) where: Base-Base interactions energy: -499.156 where: short stacking energy: -227.138 Base-Backbone interact. energy: -1.188 local terms energy: -230.312257 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -59.548 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: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -689.185575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.185575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.185575 (E_RNA) where: Base-Base interactions energy: -466.048 where: short stacking energy: -210.796 Base-Backbone interact. energy: -1.215 local terms energy: -221.921814 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -53.958 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: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -666.203598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.203598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.203598 (E_RNA) where: Base-Base interactions energy: -448.991 where: short stacking energy: -203.209 Base-Backbone interact. energy: -2.428 local terms energy: -214.784580 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -600.642935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.642935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.642935 (E_RNA) where: Base-Base interactions energy: -387.492 where: short stacking energy: -198.688 Base-Backbone interact. energy: -3.057 local terms energy: -210.093686 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.969 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: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -549.756522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756522 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -169.851 Base-Backbone interact. energy: 0.237 local terms energy: -214.309442 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -53.774 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: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -542.603902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.603902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.603902 (E_RNA) where: Base-Base interactions energy: -346.018 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.996 local terms energy: -195.590426 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -369.081183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.081183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.081183 (E_RNA) where: Base-Base interactions energy: -217.625 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.663 local terms energy: -150.793014 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -12.938 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: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -361.223801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.223801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.223801 (E_RNA) where: Base-Base interactions energy: -207.134 where: short stacking energy: -105.335 Base-Backbone interact. energy: 0.187 local terms energy: -154.277033 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -12.142 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -278.909123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.909123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.909123 (E_RNA) where: Base-Base interactions energy: -142.157 where: short stacking energy: -80.210 Base-Backbone interact. energy: -0.593 local terms energy: -136.159031 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: 0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -194.799630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.799630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.799630 (E_RNA) where: Base-Base interactions energy: -82.410 where: short stacking energy: -57.417 Base-Backbone interact. energy: 2.079 local terms energy: -114.468680 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: 0.171 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -725.794399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.794399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.794399 (E_RNA) where: Base-Base interactions energy: -499.427 where: short stacking energy: -218.085 Base-Backbone interact. energy: -0.726 local terms energy: -225.641552 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -61.042 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: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -677.748015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.748015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.748015 (E_RNA) where: Base-Base interactions energy: -451.170 where: short stacking energy: -220.409 Base-Backbone interact. energy: -0.118 local terms energy: -226.460212 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -66.956 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -656.556728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.556728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.556728 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -181.392 Base-Backbone interact. energy: -2.346 local terms energy: -215.003484 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -43.218 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -608.191260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.191260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.191260 (E_RNA) where: Base-Base interactions energy: -387.469 where: short stacking energy: -188.846 Base-Backbone interact. energy: 0.170 local terms energy: -220.892886 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -54.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -510.599633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.599633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.599633 (E_RNA) where: Base-Base interactions energy: -324.985 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.554 local terms energy: -185.060751 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -45.450 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -541.976858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.976858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.976858 (E_RNA) where: Base-Base interactions energy: -355.446 where: short stacking energy: -187.180 Base-Backbone interact. energy: 0.836 local terms energy: -187.367181 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -31.681 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -355.069192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.069192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.069192 (E_RNA) where: Base-Base interactions energy: -196.223 where: short stacking energy: -114.654 Base-Backbone interact. energy: -2.264 local terms energy: -156.582134 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -10.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -360.673764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.673764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.673764 (E_RNA) where: Base-Base interactions energy: -209.414 where: short stacking energy: -103.705 Base-Backbone interact. energy: 5.575 local terms energy: -156.835397 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -218.417103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.417103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.417103 (E_RNA) where: Base-Base interactions energy: -102.886 where: short stacking energy: -86.789 Base-Backbone interact. energy: 1.411 local terms energy: -116.942914 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: 1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -211.125640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.125640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.125640 (E_RNA) where: Base-Base interactions energy: -83.127 where: short stacking energy: -52.812 Base-Backbone interact. energy: 1.343 local terms energy: -129.341334 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: 13.386 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: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -732.640963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.640963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.640963 (E_RNA) where: Base-Base interactions energy: -502.378 where: short stacking energy: -217.883 Base-Backbone interact. energy: -1.187 local terms energy: -229.076035 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -63.184 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: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -704.145170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.145170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.145170 (E_RNA) where: Base-Base interactions energy: -474.010 where: short stacking energy: -236.343 Base-Backbone interact. energy: -1.225 local terms energy: -228.909822 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -32.755 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: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -677.332574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.332574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.332574 (E_RNA) where: Base-Base interactions energy: -453.065 where: short stacking energy: -191.418 Base-Backbone interact. energy: -2.220 local terms energy: -222.048386 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -50.795 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -613.248725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.248725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.248725 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -205.417 Base-Backbone interact. energy: 1.463 local terms energy: -222.381217 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -58.285 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -542.860231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.860231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.860231 (E_RNA) where: Base-Base interactions energy: -352.349 where: short stacking energy: -187.393 Base-Backbone interact. energy: 4.971 local terms energy: -195.482761 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -540.122241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.122241 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -176.850 Base-Backbone interact. energy: 0.169 local terms energy: -177.983630 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -387.651839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.651839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.651839 (E_RNA) where: Base-Base interactions energy: -222.728 where: short stacking energy: -116.955 Base-Backbone interact. energy: -0.831 local terms energy: -164.093081 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -19.322 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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -348.398135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.398135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.398135 (E_RNA) where: Base-Base interactions energy: -191.806 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.380 local terms energy: -156.212633 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -33.850 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -218.608865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.608865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.608865 (E_RNA) where: Base-Base interactions energy: -81.511 where: short stacking energy: -76.217 Base-Backbone interact. energy: -0.787 local terms energy: -136.310920 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -228.148951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.148951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.148951 (E_RNA) where: Base-Base interactions energy: -86.624 where: short stacking energy: -77.395 Base-Backbone interact. energy: -0.615 local terms energy: -140.909608 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -8.589 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: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -740.666634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.666634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.666634 (E_RNA) where: Base-Base interactions energy: -504.904 where: short stacking energy: -225.276 Base-Backbone interact. energy: 0.765 local terms energy: -236.527610 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -64.317 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: 133 Temperature: 0.950000 Total energy: -713.563463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.563463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.563463 (E_RNA) where: Base-Base interactions energy: -476.278 where: short stacking energy: -241.826 Base-Backbone interact. energy: -1.711 local terms energy: -235.574388 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -634.779907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.779907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.779907 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -197.250 Base-Backbone interact. energy: -0.249 local terms energy: -208.973208 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -30.115 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: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -620.841758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.841758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.841758 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -203.338 Base-Backbone interact. energy: -1.383 local terms energy: -214.685235 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -525.272823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.272823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272823 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.465 local terms energy: -206.498303 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -41.978 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: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -524.401434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.401434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.401434 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -150.730 Base-Backbone interact. energy: 1.045 local terms energy: -200.196540 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -397.336463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.336463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.336463 (E_RNA) where: Base-Base interactions energy: -236.760 where: short stacking energy: -113.676 Base-Backbone interact. energy: -0.914 local terms energy: -159.662437 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -243.120885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.120885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.120885 (E_RNA) where: Base-Base interactions energy: -90.828 where: short stacking energy: -63.306 Base-Backbone interact. energy: 0.268 local terms energy: -152.560163 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -266.751038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.751038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.751038 (E_RNA) where: Base-Base interactions energy: -130.792 where: short stacking energy: -68.035 Base-Backbone interact. energy: 0.879 local terms energy: -136.837814 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -224.802346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.802346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.802346 (E_RNA) where: Base-Base interactions energy: -93.784 where: short stacking energy: -79.706 Base-Backbone interact. energy: 0.400 local terms energy: -131.418812 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -4.461 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -764.193585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.193585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.193585 (E_RNA) where: Base-Base interactions energy: -529.747 where: short stacking energy: -229.498 Base-Backbone interact. energy: -1.489 local terms energy: -232.957233 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -25.819 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -716.125280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.125280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.125280 (E_RNA) where: Base-Base interactions energy: -502.113 where: short stacking energy: -222.870 Base-Backbone interact. energy: -0.788 local terms energy: -213.224160 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -62.205 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -642.689628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.689628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.689628 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -180.562 Base-Backbone interact. energy: -1.135 local terms energy: -228.421615 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -48.999 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: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -603.653993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.653993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.653993 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -190.668 Base-Backbone interact. energy: -1.391 local terms energy: -219.526297 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -57.526 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -546.191048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191048 (E_RNA) where: Base-Base interactions energy: -357.591 where: short stacking energy: -165.079 Base-Backbone interact. energy: -1.171 local terms energy: -187.428660 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -517.191451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.191451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.191451 (E_RNA) where: Base-Base interactions energy: -328.902 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.769 local terms energy: -187.521146 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -37.459 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -429.870468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.870468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.870468 (E_RNA) where: Base-Base interactions energy: -247.543 where: short stacking energy: -133.594 Base-Backbone interact. energy: -0.621 local terms energy: -181.706814 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -26.593 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: 134 Temperature: 1.250000 Total energy: -264.913933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.913933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.913933 (E_RNA) where: Base-Base interactions energy: -107.130 where: short stacking energy: -80.476 Base-Backbone interact. energy: -1.451 local terms energy: -156.332538 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -8.989 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: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -239.062664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.062664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.062664 (E_RNA) where: Base-Base interactions energy: -109.698 where: short stacking energy: -78.479 Base-Backbone interact. energy: -1.118 local terms energy: -128.246971 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -4.311 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: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -254.393969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.393969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.393969 (E_RNA) where: Base-Base interactions energy: -127.166 where: short stacking energy: -86.864 Base-Backbone interact. energy: 3.652 local terms energy: -130.880509 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -4.002 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -771.686040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.686040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.686040 (E_RNA) where: Base-Base interactions energy: -543.821 where: short stacking energy: -249.391 Base-Backbone interact. energy: -0.974 local terms energy: -226.890568 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -738.584999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.584999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.584999 (E_RNA) where: Base-Base interactions energy: -500.442 where: short stacking energy: -232.268 Base-Backbone interact. energy: -1.610 local terms energy: -236.533075 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -671.442890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.442890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.442890 (E_RNA) where: Base-Base interactions energy: -461.817 where: short stacking energy: -208.228 Base-Backbone interact. energy: -3.617 local terms energy: -206.009356 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -51.772 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -611.947257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.947257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.947257 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -195.156 Base-Backbone interact. energy: -1.665 local terms energy: -219.444245 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -54.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -574.667611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.667611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667611 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -160.988 Base-Backbone interact. energy: 0.515 local terms energy: -209.111074 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -416.029324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.029324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.029324 (E_RNA) where: Base-Base interactions energy: -256.767 where: short stacking energy: -140.781 Base-Backbone interact. energy: -1.542 local terms energy: -157.719694 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -24.515 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -507.141789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.141789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.141789 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -161.457 Base-Backbone interact. energy: -1.285 local terms energy: -185.274037 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -38.625 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -251.401946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.401946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.401946 (E_RNA) where: Base-Base interactions energy: -112.681 where: short stacking energy: -62.571 Base-Backbone interact. energy: 0.878 local terms energy: -139.598969 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: 7.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -249.294884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.294884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.294884 (E_RNA) where: Base-Base interactions energy: -110.897 where: short stacking energy: -71.472 Base-Backbone interact. energy: -1.452 local terms energy: -136.946014 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -6.770 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: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -258.731027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.731027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.731027 (E_RNA) where: Base-Base interactions energy: -135.573 where: short stacking energy: -88.124 Base-Backbone interact. energy: 3.863 local terms energy: -127.021324 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -9.319 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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -786.949313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.949313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.949313 (E_RNA) where: Base-Base interactions energy: -557.524 where: short stacking energy: -256.801 Base-Backbone interact. energy: -1.331 local terms energy: -228.094105 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -64.880 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -734.764481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.764481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.764481 (E_RNA) where: Base-Base interactions energy: -511.815 where: short stacking energy: -239.299 Base-Backbone interact. energy: 1.714 local terms energy: -224.663121 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -671.013767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.013767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.013767 (E_RNA) where: Base-Base interactions energy: -462.576 where: short stacking energy: -187.506 Base-Backbone interact. energy: -1.133 local terms energy: -207.304849 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.131 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -593.082964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.082964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.082964 (E_RNA) where: Base-Base interactions energy: -378.596 where: short stacking energy: -188.818 Base-Backbone interact. energy: -1.458 local terms energy: -213.028848 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -32.288 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: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -575.688724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688724 (E_RNA) where: Base-Base interactions energy: -371.948 where: short stacking energy: -189.606 Base-Backbone interact. energy: 0.271 local terms energy: -204.011583 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -428.153950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.153950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.153950 (E_RNA) where: Base-Base interactions energy: -247.506 where: short stacking energy: -135.541 Base-Backbone interact. energy: -1.004 local terms energy: -179.644425 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -25.590 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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -514.766459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.766459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.766459 (E_RNA) where: Base-Base interactions energy: -346.534 where: short stacking energy: -171.062 Base-Backbone interact. energy: -1.424 local terms energy: -166.809256 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -41.513 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -285.764429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.764429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.764429 (E_RNA) where: Base-Base interactions energy: -155.630 where: short stacking energy: -92.878 Base-Backbone interact. energy: 0.187 local terms energy: -130.322068 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: 1.709 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: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -279.121819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.121819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.121819 (E_RNA) where: Base-Base interactions energy: -140.369 where: short stacking energy: -84.407 Base-Backbone interact. energy: 2.742 local terms energy: -141.494716 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -211.387454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.387454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.387454 (E_RNA) where: Base-Base interactions energy: -80.701 where: short stacking energy: -67.601 Base-Backbone interact. energy: 1.238 local terms energy: -131.924103 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -779.964593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.964593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.964593 (E_RNA) where: Base-Base interactions energy: -529.019 where: short stacking energy: -244.546 Base-Backbone interact. energy: -1.311 local terms energy: -249.634824 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -65.696 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -741.169357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.169357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.169357 (E_RNA) where: Base-Base interactions energy: -496.319 where: short stacking energy: -228.250 Base-Backbone interact. energy: -2.039 local terms energy: -242.811918 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -68.775 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -648.906187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.906187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.906187 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -200.003 Base-Backbone interact. energy: -1.400 local terms energy: -226.710101 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -62.963 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -615.509015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.509015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.509015 (E_RNA) where: Base-Base interactions energy: -391.373 where: short stacking energy: -195.790 Base-Backbone interact. energy: -0.799 local terms energy: -223.336870 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -54.212 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: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -571.136501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.136501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136501 (E_RNA) where: Base-Base interactions energy: -361.672 where: short stacking energy: -167.078 Base-Backbone interact. energy: -1.302 local terms energy: -208.161637 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -47.137 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -507.145088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.145088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.145088 (E_RNA) where: Base-Base interactions energy: -332.279 where: short stacking energy: -159.423 Base-Backbone interact. energy: -1.009 local terms energy: -173.856788 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -37.985 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -440.302634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.302634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.302634 (E_RNA) where: Base-Base interactions energy: -247.487 where: short stacking energy: -149.992 Base-Backbone interact. energy: 0.287 local terms energy: -193.102584 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -289.984760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.984760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.984760 (E_RNA) where: Base-Base interactions energy: -154.032 where: short stacking energy: -78.635 Base-Backbone interact. energy: 2.333 local terms energy: -138.285853 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -5.817 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -291.135609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.135609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.135609 (E_RNA) where: Base-Base interactions energy: -148.859 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.753 local terms energy: -141.524152 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -16.210 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: 137 Temperature: 1.350000 Total energy: -225.830242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.830242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.830242 (E_RNA) where: Base-Base interactions energy: -104.300 where: short stacking energy: -70.010 Base-Backbone interact. energy: -1.883 local terms energy: -119.647146 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: 0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -770.552067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.552067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.552067 (E_RNA) where: Base-Base interactions energy: -520.039 where: short stacking energy: -239.964 Base-Backbone interact. energy: -1.503 local terms energy: -249.009745 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -66.663 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: 138 Temperature: 0.950000 Total energy: -760.371513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.371513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.371513 (E_RNA) where: Base-Base interactions energy: -510.508 where: short stacking energy: -234.282 Base-Backbone interact. energy: -0.046 local terms energy: -249.817341 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -69.563 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -641.770321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.770321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.770321 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -194.537 Base-Backbone interact. energy: -1.046 local terms energy: -223.584951 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -46.887 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -649.944116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.944116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.944116 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -214.514 Base-Backbone interact. energy: 1.239 local terms energy: -220.324614 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -552.947641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.947641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.947641 (E_RNA) where: Base-Base interactions energy: -358.101 where: short stacking energy: -159.110 Base-Backbone interact. energy: -1.433 local terms energy: -193.412916 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -38.388 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -520.784210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.784210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784210 (E_RNA) where: Base-Base interactions energy: -328.852 where: short stacking energy: -152.669 Base-Backbone interact. energy: 0.146 local terms energy: -192.078163 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -448.168972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.168972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.168972 (E_RNA) where: Base-Base interactions energy: -275.119 where: short stacking energy: -157.347 Base-Backbone interact. energy: 1.530 local terms energy: -174.580044 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -280.206479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.206479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.206479 (E_RNA) where: Base-Base interactions energy: -131.632 where: short stacking energy: -90.705 Base-Backbone interact. energy: -1.778 local terms energy: -146.797298 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -9.033 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: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -324.296413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.296413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.296413 (E_RNA) where: Base-Base interactions energy: -183.470 where: short stacking energy: -94.890 Base-Backbone interact. energy: -0.722 local terms energy: -140.105010 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -17.689 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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -209.653181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.653181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.653181 (E_RNA) where: Base-Base interactions energy: -84.449 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.975 local terms energy: -124.229228 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -15.140 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -779.701294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.701294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.701294 (E_RNA) where: Base-Base interactions energy: -537.593 where: short stacking energy: -250.197 Base-Backbone interact. energy: -2.267 local terms energy: -239.841686 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -68.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -755.790137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.790137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.790137 (E_RNA) where: Base-Base interactions energy: -513.230 where: short stacking energy: -236.384 Base-Backbone interact. energy: -1.694 local terms energy: -240.865913 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -67.066 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -658.804525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.804525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.804525 (E_RNA) where: Base-Base interactions energy: -458.606 where: short stacking energy: -199.374 Base-Backbone interact. energy: -2.288 local terms energy: -197.910741 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -622.152309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.152309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.152309 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -203.819 Base-Backbone interact. energy: -0.186 local terms energy: -204.269393 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -575.166709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.166709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.166709 (E_RNA) where: Base-Base interactions energy: -372.453 where: short stacking energy: -166.786 Base-Backbone interact. energy: 1.773 local terms energy: -204.486587 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -47.902 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: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -507.012938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.012938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.012938 (E_RNA) where: Base-Base interactions energy: -336.950 where: short stacking energy: -154.880 Base-Backbone interact. energy: -1.021 local terms energy: -169.041491 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -28.836 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -425.792287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.792287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.792287 (E_RNA) where: Base-Base interactions energy: -243.702 where: short stacking energy: -128.459 Base-Backbone interact. energy: -1.224 local terms energy: -180.866340 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -35.739 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -292.858226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.858226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.858226 (E_RNA) where: Base-Base interactions energy: -141.597 where: short stacking energy: -103.078 Base-Backbone interact. energy: 1.464 local terms energy: -152.724358 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -13.917 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: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -233.838996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.838996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.838996 (E_RNA) where: Base-Base interactions energy: -84.920 where: short stacking energy: -81.798 Base-Backbone interact. energy: 2.193 local terms energy: -151.112442 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -2.655 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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -216.169705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.169705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.169705 (E_RNA) where: Base-Base interactions energy: -70.042 where: short stacking energy: -56.571 Base-Backbone interact. energy: -0.980 local terms energy: -145.147934 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: 7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -776.418706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.418706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.418706 (E_RNA) where: Base-Base interactions energy: -528.519 where: short stacking energy: -232.524 Base-Backbone interact. energy: -1.432 local terms energy: -246.467309 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -69.050 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -745.257624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.257624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.257624 (E_RNA) where: Base-Base interactions energy: -501.007 where: short stacking energy: -231.886 Base-Backbone interact. energy: -1.026 local terms energy: -243.224396 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -68.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -649.764399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.764399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.764399 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -189.144 Base-Backbone interact. energy: -2.640 local terms energy: -212.492642 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -619.814474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.814474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.814474 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -202.081 Base-Backbone interact. energy: -2.033 local terms energy: -220.354134 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -562.610018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.610018 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -170.343 Base-Backbone interact. energy: 2.206 local terms energy: -184.164216 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -41.440 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -546.875653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.875653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875653 (E_RNA) where: Base-Base interactions energy: -366.329 where: short stacking energy: -165.194 Base-Backbone interact. energy: 2.391 local terms energy: -182.937081 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -49.722 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -420.830006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.830006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.830006 (E_RNA) where: Base-Base interactions energy: -268.884 where: short stacking energy: -138.402 Base-Backbone interact. energy: 1.744 local terms energy: -153.690793 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -30.958 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: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -282.523058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.523058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.523058 (E_RNA) where: Base-Base interactions energy: -160.822 where: short stacking energy: -98.308 Base-Backbone interact. energy: 0.477 local terms energy: -122.177926 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -234.266639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.266639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.266639 (E_RNA) where: Base-Base interactions energy: -91.631 where: short stacking energy: -90.972 Base-Backbone interact. energy: -0.478 local terms energy: -142.157569 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -17.198 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: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -244.706687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.706687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.706687 (E_RNA) where: Base-Base interactions energy: -127.641 where: short stacking energy: -87.504 Base-Backbone interact. energy: -0.488 local terms energy: -116.576982 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -9.677 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: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -762.085951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.085951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.085951 (E_RNA) where: Base-Base interactions energy: -513.744 where: short stacking energy: -231.271 Base-Backbone interact. energy: -1.277 local terms energy: -247.064627 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -70.161 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: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -753.050415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.050415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.050415 (E_RNA) where: Base-Base interactions energy: -504.922 where: short stacking energy: -248.366 Base-Backbone interact. energy: 0.323 local terms energy: -248.451238 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -70.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -677.590399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.590399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.590399 (E_RNA) where: Base-Base interactions energy: -462.363 where: short stacking energy: -207.690 Base-Backbone interact. energy: -3.128 local terms energy: -212.099290 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -57.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -598.659261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659261 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -200.790 Base-Backbone interact. energy: -3.538 local terms energy: -214.954167 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -595.322606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.322606 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -183.837 Base-Backbone interact. energy: -0.163 local terms energy: -218.602666 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -55.100 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -520.985956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.985956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.985956 (E_RNA) where: Base-Base interactions energy: -327.391 where: short stacking energy: -163.794 Base-Backbone interact. energy: 0.249 local terms energy: -193.843537 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -424.656908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.656908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.656908 (E_RNA) where: Base-Base interactions energy: -240.554 where: short stacking energy: -134.676 Base-Backbone interact. energy: 2.839 local terms energy: -186.942195 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -29.919 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: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -248.216012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.216012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.216012 (E_RNA) where: Base-Base interactions energy: -110.726 where: short stacking energy: -73.772 Base-Backbone interact. energy: -1.019 local terms energy: -136.471325 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -28.046 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -255.144269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.144269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.144269 (E_RNA) where: Base-Base interactions energy: -125.097 where: short stacking energy: -79.416 Base-Backbone interact. energy: 3.973 local terms energy: -134.019639 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: 1.722 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: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -199.793006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.793006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.793006 (E_RNA) where: Base-Base interactions energy: -70.851 where: short stacking energy: -54.042 Base-Backbone interact. energy: -0.347 local terms energy: -128.595573 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: 2.951 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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -775.542445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.542445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.542445 (E_RNA) where: Base-Base interactions energy: -534.987 where: short stacking energy: -234.653 Base-Backbone interact. energy: -1.420 local terms energy: -239.135076 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -37.178 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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -745.120455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.120455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.120455 (E_RNA) where: Base-Base interactions energy: -501.074 where: short stacking energy: -225.718 Base-Backbone interact. energy: -0.640 local terms energy: -243.407136 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -699.763621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.763621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.763621 (E_RNA) where: Base-Base interactions energy: -467.774 where: short stacking energy: -216.727 Base-Backbone interact. energy: -3.219 local terms energy: -228.771054 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -621.054078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.054078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.054078 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -201.562 Base-Backbone interact. energy: 0.063 local terms energy: -216.620274 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -57.451 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -563.919537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.919537 (E_RNA) where: Base-Base interactions energy: -362.118 where: short stacking energy: -171.995 Base-Backbone interact. energy: -1.236 local terms energy: -200.565713 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -575.651214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.651214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.651214 (E_RNA) where: Base-Base interactions energy: -380.512 where: short stacking energy: -184.088 Base-Backbone interact. energy: 0.758 local terms energy: -195.897348 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.482 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -417.048630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.048630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.048630 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -147.492 Base-Backbone interact. energy: -1.566 local terms energy: -155.264268 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -31.176 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: 142 Temperature: 1.250000 Total energy: -246.598884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.598884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.598884 (E_RNA) where: Base-Base interactions energy: -87.456 where: short stacking energy: -74.354 Base-Backbone interact. energy: -0.154 local terms energy: -158.988460 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -292.691699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.691699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.691699 (E_RNA) where: Base-Base interactions energy: -165.320 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.467 local terms energy: -126.904847 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -3.430 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: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -241.411711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.411711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.411711 (E_RNA) where: Base-Base interactions energy: -109.667 where: short stacking energy: -83.755 Base-Backbone interact. energy: -0.809 local terms energy: -130.935805 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -20.635 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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -776.898457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.898457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.898457 (E_RNA) where: Base-Base interactions energy: -531.263 where: short stacking energy: -229.968 Base-Backbone interact. energy: -0.768 local terms energy: -244.867243 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -70.633 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -745.643936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.643936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.643936 (E_RNA) where: Base-Base interactions energy: -503.977 where: short stacking energy: -239.824 Base-Backbone interact. energy: -0.084 local terms energy: -241.583890 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -66.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -674.100603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.100603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.100603 (E_RNA) where: Base-Base interactions energy: -447.824 where: short stacking energy: -195.207 Base-Backbone interact. energy: -2.520 local terms energy: -223.756625 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -48.443 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -615.135552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.135552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.135552 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -192.134 Base-Backbone interact. energy: 1.565 local terms energy: -205.951603 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -50.123 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: 143 Temperature: 1.100000 Total energy: -549.141840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.141840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.141840 (E_RNA) where: Base-Base interactions energy: -360.677 where: short stacking energy: -181.154 Base-Backbone interact. energy: -1.235 local terms energy: -187.230226 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -542.653990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653990 (E_RNA) where: Base-Base interactions energy: -357.144 where: short stacking energy: -166.722 Base-Backbone interact. energy: -2.830 local terms energy: -182.680355 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -44.208 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -399.306789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.306789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.306789 (E_RNA) where: Base-Base interactions energy: -230.099 where: short stacking energy: -121.808 Base-Backbone interact. energy: -1.773 local terms energy: -167.434779 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -15.649 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -311.986242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.986242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.986242 (E_RNA) where: Base-Base interactions energy: -163.793 where: short stacking energy: -96.649 Base-Backbone interact. energy: -0.371 local terms energy: -147.822817 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -6.566 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: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -271.905308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.905308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.905308 (E_RNA) where: Base-Base interactions energy: -120.869 where: short stacking energy: -84.641 Base-Backbone interact. energy: -1.367 local terms energy: -149.669572 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -219.388709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.388709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.388709 (E_RNA) where: Base-Base interactions energy: -109.411 where: short stacking energy: -79.957 Base-Backbone interact. energy: 0.111 local terms energy: -110.089548 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: 0.924 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -775.367615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.367615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.367615 (E_RNA) where: Base-Base interactions energy: -530.694 where: short stacking energy: -235.224 Base-Backbone interact. energy: 0.497 local terms energy: -245.170952 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -34.505 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -746.212238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.212238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.212238 (E_RNA) where: Base-Base interactions energy: -500.689 where: short stacking energy: -256.033 Base-Backbone interact. energy: -0.915 local terms energy: -244.607958 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -69.040 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -652.557334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.557334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.557334 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -203.433 Base-Backbone interact. energy: -0.367 local terms energy: -239.373890 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -61.661 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: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -652.067272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.067272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.067272 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -192.964 Base-Backbone interact. energy: 1.207 local terms energy: -219.283555 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -56.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -555.022784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.022784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.022784 (E_RNA) where: Base-Base interactions energy: -338.441 where: short stacking energy: -178.409 Base-Backbone interact. energy: -0.826 local terms energy: -215.756341 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -46.812 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -489.303386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.303386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.303386 (E_RNA) where: Base-Base interactions energy: -334.717 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.620 local terms energy: -153.965618 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -385.638001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.638001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.638001 (E_RNA) where: Base-Base interactions energy: -225.726 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.606 local terms energy: -159.305632 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -34.686 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -328.519323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.519323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.519323 (E_RNA) where: Base-Base interactions energy: -170.183 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.822 local terms energy: -157.514578 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -255.389959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.389959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.389959 (E_RNA) where: Base-Base interactions energy: -104.647 where: short stacking energy: -79.648 Base-Backbone interact. energy: -1.028 local terms energy: -149.714368 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -208.867473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.867473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.867473 (E_RNA) where: Base-Base interactions energy: -78.037 where: short stacking energy: -69.615 Base-Backbone interact. energy: 0.267 local terms energy: -131.097219 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: 2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -775.330526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.330526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.330526 (E_RNA) where: Base-Base interactions energy: -527.064 where: short stacking energy: -250.018 Base-Backbone interact. energy: -0.019 local terms energy: -248.247213 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -72.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -744.087771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.087771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.087771 (E_RNA) where: Base-Base interactions energy: -497.156 where: short stacking energy: -240.210 Base-Backbone interact. energy: 2.632 local terms energy: -249.562897 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -74.908 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -645.212018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.212018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.212018 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -208.343 Base-Backbone interact. energy: -1.382 local terms energy: -237.929143 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -68.378 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: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -632.816808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.816808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.816808 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -189.537 Base-Backbone interact. energy: -1.615 local terms energy: -200.216987 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -51.041 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -547.322482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.322482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.322482 (E_RNA) where: Base-Base interactions energy: -350.092 where: short stacking energy: -180.183 Base-Backbone interact. energy: -0.945 local terms energy: -196.285629 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -46.122 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: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -496.340933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.340933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.340933 (E_RNA) where: Base-Base interactions energy: -314.339 where: short stacking energy: -156.678 Base-Backbone interact. energy: 0.435 local terms energy: -182.437292 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -35.551 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: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -386.841579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.841579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.841579 (E_RNA) where: Base-Base interactions energy: -234.672 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.253 local terms energy: -151.915842 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -18.366 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -325.097298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.097298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.097298 (E_RNA) where: Base-Base interactions energy: -169.724 where: short stacking energy: -87.096 Base-Backbone interact. energy: -1.640 local terms energy: -153.733370 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -9.567 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -223.762040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.762040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.762040 (E_RNA) where: Base-Base interactions energy: -83.209 where: short stacking energy: -59.867 Base-Backbone interact. energy: 1.228 local terms energy: -141.781390 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -203.045519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.045519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.045519 (E_RNA) where: Base-Base interactions energy: -83.461 where: short stacking energy: -54.950 Base-Backbone interact. energy: -1.350 local terms energy: -118.234314 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: 10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -758.571744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.571744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.571744 (E_RNA) where: Base-Base interactions energy: -506.258 where: short stacking energy: -242.599 Base-Backbone interact. energy: -1.511 local terms energy: -250.802575 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -772.751300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.751300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.751300 (E_RNA) where: Base-Base interactions energy: -512.156 where: short stacking energy: -228.766 Base-Backbone interact. energy: -0.950 local terms energy: -259.644959 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -40.495 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -649.320247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.320247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.320247 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -210.209 Base-Backbone interact. energy: -1.647 local terms energy: -214.156307 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -625.531797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.531797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.531797 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -194.434 Base-Backbone interact. energy: -2.771 local terms energy: -229.139524 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -58.121 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -560.135305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.135305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135305 (E_RNA) where: Base-Base interactions energy: -355.088 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.096 local terms energy: -204.951810 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -41.359 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -485.299902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.299902 (E_RNA) where: Base-Base interactions energy: -298.095 where: short stacking energy: -157.137 Base-Backbone interact. energy: 0.598 local terms energy: -187.802547 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -454.880777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.880777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.880777 (E_RNA) where: Base-Base interactions energy: -267.741 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.461 local terms energy: -186.678679 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -37.869 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -358.477612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.477612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.477612 (E_RNA) where: Base-Base interactions energy: -199.990 where: short stacking energy: -102.518 Base-Backbone interact. energy: -1.139 local terms energy: -157.348607 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -12.745 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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -221.733406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.733406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.733406 (E_RNA) where: Base-Base interactions energy: -78.173 where: short stacking energy: -66.366 Base-Backbone interact. energy: 2.036 local terms energy: -145.596619 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -4.130 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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -205.374917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.374917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.374917 (E_RNA) where: Base-Base interactions energy: -77.530 where: short stacking energy: -66.811 Base-Backbone interact. energy: -0.804 local terms energy: -127.041085 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -27.451 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: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -764.429565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.429565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.429565 (E_RNA) where: Base-Base interactions energy: -519.869 where: short stacking energy: -248.591 Base-Backbone interact. energy: 0.728 local terms energy: -245.288446 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -774.337464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.337464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.337464 (E_RNA) where: Base-Base interactions energy: -531.025 where: short stacking energy: -242.629 Base-Backbone interact. energy: -0.268 local terms energy: -243.045017 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -70.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -626.925227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.925227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.925227 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -193.195 Base-Backbone interact. energy: -2.581 local terms energy: -226.541920 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -53.574 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -571.778399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.778399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.778399 (E_RNA) where: Base-Base interactions energy: -361.809 where: short stacking energy: -165.917 Base-Backbone interact. energy: -1.181 local terms energy: -208.788354 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -592.734520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.734520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.734520 (E_RNA) where: Base-Base interactions energy: -379.633 where: short stacking energy: -183.217 Base-Backbone interact. energy: 0.077 local terms energy: -213.179134 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -463.742361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.742361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.742361 (E_RNA) where: Base-Base interactions energy: -293.481 where: short stacking energy: -149.122 Base-Backbone interact. energy: 1.453 local terms energy: -171.713548 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -24.231 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -395.562812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.562812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.562812 (E_RNA) where: Base-Base interactions energy: -226.417 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.810 local terms energy: -168.335098 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -347.960314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.960314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.960314 (E_RNA) where: Base-Base interactions energy: -200.625 where: short stacking energy: -100.345 Base-Backbone interact. energy: 1.284 local terms energy: -148.620008 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -222.295472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.295472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.295472 (E_RNA) where: Base-Base interactions energy: -90.907 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.007 local terms energy: -131.381518 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: 0.002 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: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -203.840354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.840354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.840354 (E_RNA) where: Base-Base interactions energy: -84.725 where: short stacking energy: -58.482 Base-Backbone interact. energy: -2.748 local terms energy: -116.367605 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: 8.042 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -774.631188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.631188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.631188 (E_RNA) where: Base-Base interactions energy: -518.701 where: short stacking energy: -231.458 Base-Backbone interact. energy: 0.403 local terms energy: -256.332526 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -71.898 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -753.576945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.576945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.576945 (E_RNA) where: Base-Base interactions energy: -507.569 where: short stacking energy: -245.336 Base-Backbone interact. energy: -0.703 local terms energy: -245.305057 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -73.260 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -588.719172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.719172 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -197.200 Base-Backbone interact. energy: -0.416 local terms energy: -213.100476 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -52.209 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: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -590.345232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.345232 (E_RNA) where: Base-Base interactions energy: -385.018 where: short stacking energy: -179.821 Base-Backbone interact. energy: -2.762 local terms energy: -202.565118 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -604.615534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.615534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615534 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -187.564 Base-Backbone interact. energy: -0.006 local terms energy: -219.608660 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -475.667457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.667457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.667457 (E_RNA) where: Base-Base interactions energy: -293.107 where: short stacking energy: -142.816 Base-Backbone interact. energy: -1.422 local terms energy: -181.138505 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -408.207136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.207136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.207136 (E_RNA) where: Base-Base interactions energy: -236.976 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.366 local terms energy: -170.865015 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -326.224427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.224427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.224427 (E_RNA) where: Base-Base interactions energy: -169.185 where: short stacking energy: -95.984 Base-Backbone interact. energy: -0.755 local terms energy: -156.284109 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -213.316690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.316690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.316690 (E_RNA) where: Base-Base interactions energy: -77.555 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.950 local terms energy: -134.811890 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -4.722 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -210.604427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.604427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.604427 (E_RNA) where: Base-Base interactions energy: -78.320 where: short stacking energy: -69.418 Base-Backbone interact. energy: 0.061 local terms energy: -132.346215 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -5.294 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -776.050907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.050907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.050907 (E_RNA) where: Base-Base interactions energy: -528.794 where: short stacking energy: -251.421 Base-Backbone interact. energy: -0.063 local terms energy: -247.192962 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -65.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -726.976633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.976633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.976633 (E_RNA) where: Base-Base interactions energy: -494.945 where: short stacking energy: -241.002 Base-Backbone interact. energy: -0.888 local terms energy: -231.143949 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -68.301 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -629.350755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.350755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.350755 (E_RNA) where: Base-Base interactions energy: -399.326 where: short stacking energy: -222.422 Base-Backbone interact. energy: -3.696 local terms energy: -226.329275 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -605.680757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.680757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680757 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -186.169 Base-Backbone interact. energy: -0.992 local terms energy: -194.142607 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -46.731 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -584.071876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.071876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.071876 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -187.157 Base-Backbone interact. energy: -0.806 local terms energy: -200.702409 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -491.934278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.934278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.934278 (E_RNA) where: Base-Base interactions energy: -308.803 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.378 local terms energy: -182.753582 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -35.556 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -446.349389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.349389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.349389 (E_RNA) where: Base-Base interactions energy: -267.406 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.287 local terms energy: -178.657124 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -321.665052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.665052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.665052 (E_RNA) where: Base-Base interactions energy: -168.489 where: short stacking energy: -85.447 Base-Backbone interact. energy: -0.121 local terms energy: -153.055442 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -5.518 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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -221.748223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.748223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.748223 (E_RNA) where: Base-Base interactions energy: -94.526 where: short stacking energy: -82.851 Base-Backbone interact. energy: -0.376 local terms energy: -126.845511 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -200.965220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.965220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.965220 (E_RNA) where: Base-Base interactions energy: -78.122 where: short stacking energy: -72.405 Base-Backbone interact. energy: -0.400 local terms energy: -122.442802 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: 0.530 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -778.513253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.513253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.513253 (E_RNA) where: Base-Base interactions energy: -526.997 where: short stacking energy: -240.020 Base-Backbone interact. energy: 1.233 local terms energy: -252.749471 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -747.549635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.549635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.549635 (E_RNA) where: Base-Base interactions energy: -504.616 where: short stacking energy: -232.129 Base-Backbone interact. energy: -0.613 local terms energy: -242.320221 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -66.871 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -633.100786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.100786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.100786 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -207.899 Base-Backbone interact. energy: -1.336 local terms energy: -214.846823 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -603.849753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.849753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.849753 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.270 local terms energy: -219.592932 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -51.280 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: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -575.848389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848389 (E_RNA) where: Base-Base interactions energy: -359.764 where: short stacking energy: -176.950 Base-Backbone interact. energy: 0.178 local terms energy: -216.262061 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -47.789 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -497.710709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.710709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.710709 (E_RNA) where: Base-Base interactions energy: -327.001 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.975 local terms energy: -169.734772 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -439.411824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.411824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.411824 (E_RNA) where: Base-Base interactions energy: -275.101 where: short stacking energy: -130.475 Base-Backbone interact. energy: -2.129 local terms energy: -162.181577 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -32.223 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: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -325.264897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.264897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.264897 (E_RNA) where: Base-Base interactions energy: -171.374 where: short stacking energy: -103.459 Base-Backbone interact. energy: 0.482 local terms energy: -154.373362 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -258.986343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.986343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.986343 (E_RNA) where: Base-Base interactions energy: -118.334 where: short stacking energy: -75.480 Base-Backbone interact. energy: -0.754 local terms energy: -139.898343 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: 0.582 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -214.773451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.773451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.773451 (E_RNA) where: Base-Base interactions energy: -79.692 where: short stacking energy: -56.820 Base-Backbone interact. energy: -1.259 local terms energy: -133.822003 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: 6.156 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -740.633194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.633194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.633194 (E_RNA) where: Base-Base interactions energy: -494.149 where: short stacking energy: -227.530 Base-Backbone interact. energy: -0.515 local terms energy: -245.969794 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -64.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -739.551687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.551687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.551687 (E_RNA) where: Base-Base interactions energy: -497.226 where: short stacking energy: -237.837 Base-Backbone interact. energy: -0.893 local terms energy: -241.432321 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -70.417 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -600.105178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.105178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105178 (E_RNA) where: Base-Base interactions energy: -383.979 where: short stacking energy: -172.257 Base-Backbone interact. energy: -1.104 local terms energy: -215.022111 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -46.212 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -590.058199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.058199 (E_RNA) where: Base-Base interactions energy: -386.098 where: short stacking energy: -184.732 Base-Backbone interact. energy: -0.625 local terms energy: -203.334964 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -46.812 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: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -572.591929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.591929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.591929 (E_RNA) where: Base-Base interactions energy: -371.027 where: short stacking energy: -183.569 Base-Backbone interact. energy: -0.286 local terms energy: -201.278330 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -52.381 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -498.671178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.671178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.671178 (E_RNA) where: Base-Base interactions energy: -309.603 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.458 local terms energy: -188.610198 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -437.644868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.644868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.644868 (E_RNA) where: Base-Base interactions energy: -268.067 where: short stacking energy: -126.721 Base-Backbone interact. energy: -0.494 local terms energy: -169.083549 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -19.167 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: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -316.932070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.932070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932070 (E_RNA) where: Base-Base interactions energy: -158.924 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.629 local terms energy: -157.379250 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -16.273 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -293.859272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.859272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.859272 (E_RNA) where: Base-Base interactions energy: -140.194 where: short stacking energy: -83.137 Base-Backbone interact. energy: 0.594 local terms energy: -154.259268 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -209.278171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.278171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.278171 (E_RNA) where: Base-Base interactions energy: -87.044 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.154 local terms energy: -122.079519 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -737.308171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.308171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.308171 (E_RNA) where: Base-Base interactions energy: -506.101 where: short stacking energy: -228.080 Base-Backbone interact. energy: -1.578 local terms energy: -229.628777 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -59.229 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: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -736.050852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.050852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.050852 (E_RNA) where: Base-Base interactions energy: -487.251 where: short stacking energy: -238.767 Base-Backbone interact. energy: -0.915 local terms energy: -247.885715 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -33.958 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: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -615.357378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.357378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.357378 (E_RNA) where: Base-Base interactions energy: -393.284 where: short stacking energy: -206.119 Base-Backbone interact. energy: -1.635 local terms energy: -220.438473 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -53.507 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -565.908019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908019 (E_RNA) where: Base-Base interactions energy: -364.065 where: short stacking energy: -189.339 Base-Backbone interact. energy: 0.037 local terms energy: -201.879361 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -36.752 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -578.890802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.890802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.890802 (E_RNA) where: Base-Base interactions energy: -369.525 where: short stacking energy: -185.813 Base-Backbone interact. energy: -0.297 local terms energy: -209.069509 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -48.661 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -489.025397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.025397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.025397 (E_RNA) where: Base-Base interactions energy: -301.098 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.412 local terms energy: -187.514778 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -40.002 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -420.806124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.806124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.806124 (E_RNA) where: Base-Base interactions energy: -268.324 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.531 local terms energy: -151.951351 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -22.699 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: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -248.507858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.507858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.507858 (E_RNA) where: Base-Base interactions energy: -99.956 where: short stacking energy: -91.165 Base-Backbone interact. energy: -0.649 local terms energy: -147.902875 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -310.614982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.614982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.614982 (E_RNA) where: Base-Base interactions energy: -174.618 where: short stacking energy: -100.185 Base-Backbone interact. energy: 3.032 local terms energy: -139.028664 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -10.888 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -216.280053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.280053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.280053 (E_RNA) where: Base-Base interactions energy: -83.311 where: short stacking energy: -67.987 Base-Backbone interact. energy: -0.821 local terms energy: -132.148117 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: 4.825 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: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -764.667138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.667138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.667138 (E_RNA) where: Base-Base interactions energy: -520.091 where: short stacking energy: -215.530 Base-Backbone interact. energy: -0.960 local terms energy: -243.615319 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -66.045 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -735.235187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.235187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.235187 (E_RNA) where: Base-Base interactions energy: -497.493 where: short stacking energy: -237.073 Base-Backbone interact. energy: -0.525 local terms energy: -237.217320 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -66.349 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -612.982816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.982816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.982816 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -190.502 Base-Backbone interact. energy: -1.582 local terms energy: -213.796985 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -570.467575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467575 (E_RNA) where: Base-Base interactions energy: -372.312 where: short stacking energy: -180.847 Base-Backbone interact. energy: -0.798 local terms energy: -197.357474 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -44.078 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -569.303583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.303583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.303583 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -185.473 Base-Backbone interact. energy: 0.026 local terms energy: -197.323962 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -494.156348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.156348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.156348 (E_RNA) where: Base-Base interactions energy: -307.574 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.079 local terms energy: -186.503848 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -34.553 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -412.678669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.678669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.678669 (E_RNA) where: Base-Base interactions energy: -239.486 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.908 local terms energy: -172.284874 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -327.965061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.965061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.965061 (E_RNA) where: Base-Base interactions energy: -173.794 where: short stacking energy: -94.159 Base-Backbone interact. energy: 1.051 local terms energy: -155.221379 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -15.413 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -243.763668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.763668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.763668 (E_RNA) where: Base-Base interactions energy: -132.039 where: short stacking energy: -97.177 Base-Backbone interact. energy: -2.363 local terms energy: -109.361831 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -13.492 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: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -227.093677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.093677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.093677 (E_RNA) where: Base-Base interactions energy: -88.075 where: short stacking energy: -81.449 Base-Backbone interact. energy: -0.732 local terms energy: -138.286820 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -779.650482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.650482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.650482 (E_RNA) where: Base-Base interactions energy: -549.283 where: short stacking energy: -231.209 Base-Backbone interact. energy: -2.077 local terms energy: -228.290522 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -60.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -728.775223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.775223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.775223 (E_RNA) where: Base-Base interactions energy: -489.749 where: short stacking energy: -227.225 Base-Backbone interact. energy: 0.290 local terms energy: -239.315984 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -591.516860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.516860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.516860 (E_RNA) where: Base-Base interactions energy: -386.808 where: short stacking energy: -188.463 Base-Backbone interact. energy: -1.382 local terms energy: -203.326704 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -595.425515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.425515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.425515 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -195.272 Base-Backbone interact. energy: -3.190 local terms energy: -199.912215 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -49.018 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -592.961961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.961961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961961 (E_RNA) where: Base-Base interactions energy: -373.764 where: short stacking energy: -192.549 Base-Backbone interact. energy: -2.132 local terms energy: -217.065967 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -48.842 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -501.413452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.413452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.413452 (E_RNA) where: Base-Base interactions energy: -315.675 where: short stacking energy: -159.803 Base-Backbone interact. energy: -2.287 local terms energy: -183.450733 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -386.432189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.432189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.432189 (E_RNA) where: Base-Base interactions energy: -218.072 where: short stacking energy: -123.605 Base-Backbone interact. energy: 1.695 local terms energy: -170.054725 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -25.112 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: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -349.847512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.847512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.847512 (E_RNA) where: Base-Base interactions energy: -178.226 where: short stacking energy: -111.160 Base-Backbone interact. energy: -1.026 local terms energy: -170.595314 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -12.938 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: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -249.372146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.372146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.372146 (E_RNA) where: Base-Base interactions energy: -108.201 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.214 local terms energy: -140.957113 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -225.294989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.294989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.294989 (E_RNA) where: Base-Base interactions energy: -86.787 where: short stacking energy: -79.685 Base-Backbone interact. energy: 1.600 local terms energy: -140.107584 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -3.225 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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -774.291139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.291139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.291139 (E_RNA) where: Base-Base interactions energy: -527.737 where: short stacking energy: -238.861 Base-Backbone interact. energy: 0.002 local terms energy: -246.555893 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -69.592 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -725.774525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.774525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.774525 (E_RNA) where: Base-Base interactions energy: -485.987 where: short stacking energy: -245.122 Base-Backbone interact. energy: -3.004 local terms energy: -236.783100 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -69.204 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -630.942062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.942062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.942062 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -205.510 Base-Backbone interact. energy: -1.625 local terms energy: -216.710324 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -593.630369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.630369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.630369 (E_RNA) where: Base-Base interactions energy: -370.936 where: short stacking energy: -180.035 Base-Backbone interact. energy: -1.378 local terms energy: -221.315751 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -572.730949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.730949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.730949 (E_RNA) where: Base-Base interactions energy: -405.498 where: short stacking energy: -168.602 Base-Backbone interact. energy: 2.889 local terms energy: -170.121767 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -31.999 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -474.719503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.719503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.719503 (E_RNA) where: Base-Base interactions energy: -283.762 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.818 local terms energy: -190.139273 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -359.048693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.048693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.048693 (E_RNA) where: Base-Base interactions energy: -197.932 where: short stacking energy: -99.254 Base-Backbone interact. energy: 0.288 local terms energy: -161.404975 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -271.670134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.670134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.670134 (E_RNA) where: Base-Base interactions energy: -132.413 where: short stacking energy: -98.571 Base-Backbone interact. energy: -1.579 local terms energy: -137.677537 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -13.936 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -340.995572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.995572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.995572 (E_RNA) where: Base-Base interactions energy: -193.384 where: short stacking energy: -103.973 Base-Backbone interact. energy: 0.581 local terms energy: -148.192901 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -23.594 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: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -222.929235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.929235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.929235 (E_RNA) where: Base-Base interactions energy: -100.325 where: short stacking energy: -64.224 Base-Backbone interact. energy: 1.773 local terms energy: -124.377329 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: 3.508 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -786.306108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.306108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.306108 (E_RNA) where: Base-Base interactions energy: -536.188 where: short stacking energy: -246.581 Base-Backbone interact. energy: -1.186 local terms energy: -248.932161 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -70.342 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -727.717437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.717437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.717437 (E_RNA) where: Base-Base interactions energy: -491.812 where: short stacking energy: -245.894 Base-Backbone interact. energy: 3.201 local terms energy: -239.106402 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -603.789209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.789209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789209 (E_RNA) where: Base-Base interactions energy: -384.531 where: short stacking energy: -204.573 Base-Backbone interact. energy: -0.573 local terms energy: -218.684930 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -55.819 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -613.789676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.789676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.789676 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -194.437 Base-Backbone interact. energy: -0.611 local terms energy: -216.058934 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -52.690 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: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -544.465729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465729 (E_RNA) where: Base-Base interactions energy: -342.180 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.640 local terms energy: -201.646320 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -46.065 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: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -487.408837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.408837 (E_RNA) where: Base-Base interactions energy: -298.139 where: short stacking energy: -160.478 Base-Backbone interact. energy: 0.520 local terms energy: -189.790538 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -325.742964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.742964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.742964 (E_RNA) where: Base-Base interactions energy: -175.527 where: short stacking energy: -101.736 Base-Backbone interact. energy: 0.658 local terms energy: -150.873526 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -10.956 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: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -282.098177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.098177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.098177 (E_RNA) where: Base-Base interactions energy: -136.798 where: short stacking energy: -108.974 Base-Backbone interact. energy: 1.183 local terms energy: -146.482807 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -13.815 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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -309.397069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.397069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.397069 (E_RNA) where: Base-Base interactions energy: -171.449 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.639 local terms energy: -137.309645 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -195.158342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.158342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.158342 (E_RNA) where: Base-Base interactions energy: -59.630 where: short stacking energy: -52.362 Base-Backbone interact. energy: 2.384 local terms energy: -137.911493 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -775.597167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.597167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.597167 (E_RNA) where: Base-Base interactions energy: -538.961 where: short stacking energy: -223.653 Base-Backbone interact. energy: -2.183 local terms energy: -234.452828 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -63.364 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: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -725.038009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.038009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.038009 (E_RNA) where: Base-Base interactions energy: -483.688 where: short stacking energy: -242.412 Base-Backbone interact. energy: -0.486 local terms energy: -240.864642 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -584.531372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.531372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.531372 (E_RNA) where: Base-Base interactions energy: -376.010 where: short stacking energy: -194.429 Base-Backbone interact. energy: -1.143 local terms energy: -207.377823 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -50.004 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: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -607.906678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.906678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.906678 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -193.816 Base-Backbone interact. energy: -3.399 local terms energy: -206.548638 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -51.098 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: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -573.123567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.123567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.123567 (E_RNA) where: Base-Base interactions energy: -367.759 where: short stacking energy: -162.281 Base-Backbone interact. energy: -1.403 local terms energy: -203.961002 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -23.517 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: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -487.684254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.684254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.684254 (E_RNA) where: Base-Base interactions energy: -309.199 where: short stacking energy: -151.759 Base-Backbone interact. energy: -1.833 local terms energy: -176.652309 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -40.500 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -384.848075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.848075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.848075 (E_RNA) where: Base-Base interactions energy: -213.368 where: short stacking energy: -113.192 Base-Backbone interact. energy: -1.952 local terms energy: -169.527989 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -17.399 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -331.940131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.940131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.940131 (E_RNA) where: Base-Base interactions energy: -188.754 where: short stacking energy: -103.280 Base-Backbone interact. energy: 0.242 local terms energy: -143.428080 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -15.267 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: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -277.381474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.381474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.381474 (E_RNA) where: Base-Base interactions energy: -128.578 where: short stacking energy: -77.820 Base-Backbone interact. energy: 0.419 local terms energy: -149.221926 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -4.840 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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -196.669585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.669585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.669585 (E_RNA) where: Base-Base interactions energy: -57.224 where: short stacking energy: -56.528 Base-Backbone interact. energy: -0.655 local terms energy: -138.790872 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -732.254531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.254531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.254531 (E_RNA) where: Base-Base interactions energy: -489.975 where: short stacking energy: -243.173 Base-Backbone interact. energy: -0.126 local terms energy: -242.153472 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -71.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -771.392496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.392496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.392496 (E_RNA) where: Base-Base interactions energy: -520.737 where: short stacking energy: -241.988 Base-Backbone interact. energy: -1.181 local terms energy: -249.474485 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -64.914 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: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -644.371532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.371532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.371532 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -205.757 Base-Backbone interact. energy: -1.201 local terms energy: -220.525411 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -51.597 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: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -592.937146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937146 (E_RNA) where: Base-Base interactions energy: -374.978 where: short stacking energy: -173.939 Base-Backbone interact. energy: -3.041 local terms energy: -214.917697 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -49.182 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -586.444843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.444843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.444843 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -179.396 Base-Backbone interact. energy: 0.232 local terms energy: -192.142113 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.414 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: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -469.729885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.729885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.729885 (E_RNA) where: Base-Base interactions energy: -298.487 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.563 local terms energy: -170.679869 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -33.071 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -378.825331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.825331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.825331 (E_RNA) where: Base-Base interactions energy: -223.263 where: short stacking energy: -127.449 Base-Backbone interact. energy: -1.131 local terms energy: -154.431429 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -339.741293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.741293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.741293 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -108.973 Base-Backbone interact. energy: -0.348 local terms energy: -133.703012 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -271.294647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.294647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.294647 (E_RNA) where: Base-Base interactions energy: -130.321 where: short stacking energy: -94.342 Base-Backbone interact. energy: 3.617 local terms energy: -144.590757 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -218.673679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.673679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.673679 (E_RNA) where: Base-Base interactions energy: -67.416 where: short stacking energy: -64.796 Base-Backbone interact. energy: -1.829 local terms energy: -149.428703 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: 1.360 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: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -736.900348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.900348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.900348 (E_RNA) where: Base-Base interactions energy: -495.474 where: short stacking energy: -242.621 Base-Backbone interact. energy: -0.280 local terms energy: -241.146354 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -67.831 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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -764.298739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.298739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.298739 (E_RNA) where: Base-Base interactions energy: -529.551 where: short stacking energy: -234.346 Base-Backbone interact. energy: 2.580 local terms energy: -237.327918 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -67.944 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: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -622.876445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.876445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.876445 (E_RNA) where: Base-Base interactions energy: -408.465 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.800 local terms energy: -213.611486 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -609.924163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.924163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.924163 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -188.085 Base-Backbone interact. energy: -1.661 local terms energy: -204.671948 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -544.905624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905624 (E_RNA) where: Base-Base interactions energy: -358.374 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.851 local terms energy: -185.680705 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -43.469 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: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -516.402286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.402286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.402286 (E_RNA) where: Base-Base interactions energy: -338.100 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.426 local terms energy: -177.875947 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -403.538070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.538070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.538070 (E_RNA) where: Base-Base interactions energy: -221.873 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.321 local terms energy: -181.344513 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -30.962 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -334.312162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.312162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.312162 (E_RNA) where: Base-Base interactions energy: -160.461 where: short stacking energy: -96.452 Base-Backbone interact. energy: -0.222 local terms energy: -173.628938 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -20.691 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -282.114188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.114188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.114188 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -97.415 Base-Backbone interact. energy: -0.987 local terms energy: -148.547848 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -14.124 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: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -219.026917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.026917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.026917 (E_RNA) where: Base-Base interactions energy: -80.675 where: short stacking energy: -68.049 Base-Backbone interact. energy: 0.491 local terms energy: -138.842708 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -744.599098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.599098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.599098 (E_RNA) where: Base-Base interactions energy: -505.263 where: short stacking energy: -243.769 Base-Backbone interact. energy: -0.211 local terms energy: -239.125031 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -66.548 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -754.966836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.966836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.966836 (E_RNA) where: Base-Base interactions energy: -501.390 where: short stacking energy: -237.003 Base-Backbone interact. energy: -0.013 local terms energy: -253.564745 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -63.161 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -613.416298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.416298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.416298 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -180.060 Base-Backbone interact. energy: -0.313 local terms energy: -217.043706 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -47.893 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -591.977226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.977226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977226 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -186.113 Base-Backbone interact. energy: -0.980 local terms energy: -198.075085 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -44.354 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -537.527844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.527844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.527844 (E_RNA) where: Base-Base interactions energy: -347.515 where: short stacking energy: -174.434 Base-Backbone interact. energy: 0.495 local terms energy: -190.508036 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -564.334181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334181 (E_RNA) where: Base-Base interactions energy: -351.586 where: short stacking energy: -152.227 Base-Backbone interact. energy: 0.475 local terms energy: -213.223630 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -47.785 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -423.215733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.215733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.215733 (E_RNA) where: Base-Base interactions energy: -263.284 where: short stacking energy: -134.163 Base-Backbone interact. energy: 1.457 local terms energy: -161.388780 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -23.648 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -305.440818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.440818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.440818 (E_RNA) where: Base-Base interactions energy: -161.310 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.922 local terms energy: -143.208950 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -14.256 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: 160 Temperature: 1.300000 Total energy: -253.586100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.586100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.586100 (E_RNA) where: Base-Base interactions energy: -127.079 where: short stacking energy: -90.181 Base-Backbone interact. energy: -0.028 local terms energy: -126.479380 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: 0.729 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -269.328192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.328192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.328192 (E_RNA) where: Base-Base interactions energy: -130.347 where: short stacking energy: -88.573 Base-Backbone interact. energy: -0.204 local terms energy: -138.776877 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -11.578 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: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -742.842621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.842621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.842621 (E_RNA) where: Base-Base interactions energy: -492.103 where: short stacking energy: -259.162 Base-Backbone interact. energy: -0.950 local terms energy: -249.789539 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -74.107 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: 161 Temperature: 0.950000 Total energy: -754.178067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.178067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.178067 (E_RNA) where: Base-Base interactions energy: -517.423 where: short stacking energy: -230.895 Base-Backbone interact. energy: -1.829 local terms energy: -234.926082 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -632.443240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.443240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.443240 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -180.718 Base-Backbone interact. energy: -2.697 local terms energy: -216.904765 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -548.742043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.742043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.742043 (E_RNA) where: Base-Base interactions energy: -333.820 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.552 local terms energy: -214.369635 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -43.597 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -592.648547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648547 (E_RNA) where: Base-Base interactions energy: -373.261 where: short stacking energy: -172.435 Base-Backbone interact. energy: 0.569 local terms energy: -219.955933 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -56.117 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: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -568.307041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.307041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.307041 (E_RNA) where: Base-Base interactions energy: -372.423 where: short stacking energy: -179.883 Base-Backbone interact. energy: -0.777 local terms energy: -195.106463 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -428.187411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.187411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.187411 (E_RNA) where: Base-Base interactions energy: -252.168 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.364 local terms energy: -175.654761 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -29.650 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -315.634167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.634167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.634167 (E_RNA) where: Base-Base interactions energy: -181.230 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.330 local terms energy: -134.074183 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -11.130 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -310.857569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.857569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.857569 (E_RNA) where: Base-Base interactions energy: -151.832 where: short stacking energy: -85.571 Base-Backbone interact. energy: -0.992 local terms energy: -158.033733 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -12.291 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: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -259.838284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.838284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.838284 (E_RNA) where: Base-Base interactions energy: -125.527 where: short stacking energy: -85.650 Base-Backbone interact. energy: -0.624 local terms energy: -133.687209 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: 2.994 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: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -769.198281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.198281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.198281 (E_RNA) where: Base-Base interactions energy: -520.214 where: short stacking energy: -250.628 Base-Backbone interact. energy: -1.376 local terms energy: -247.608307 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -74.242 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -762.940073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.940073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.940073 (E_RNA) where: Base-Base interactions energy: -521.577 where: short stacking energy: -237.923 Base-Backbone interact. energy: -0.994 local terms energy: -240.369507 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -635.988795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.988795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.988795 (E_RNA) where: Base-Base interactions energy: -414.903 where: short stacking energy: -185.228 Base-Backbone interact. energy: -2.755 local terms energy: -218.331185 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -621.703276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.703276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.703276 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -191.913 Base-Backbone interact. energy: -0.072 local terms energy: -205.896914 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -54.785 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: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -581.515688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.515688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.515688 (E_RNA) where: Base-Base interactions energy: -377.784 where: short stacking energy: -165.106 Base-Backbone interact. energy: -3.307 local terms energy: -200.424070 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -29.475 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -549.217840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.217840 (E_RNA) where: Base-Base interactions energy: -348.042 where: short stacking energy: -179.533 Base-Backbone interact. energy: -1.173 local terms energy: -200.002734 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -478.080133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.080133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.080133 (E_RNA) where: Base-Base interactions energy: -294.117 where: short stacking energy: -169.678 Base-Backbone interact. energy: 1.204 local terms energy: -185.167908 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -29.904 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -307.966074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.966074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.966074 (E_RNA) where: Base-Base interactions energy: -164.523 where: short stacking energy: -94.091 Base-Backbone interact. energy: -0.781 local terms energy: -142.662123 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -7.206 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -325.115535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.115535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.115535 (E_RNA) where: Base-Base interactions energy: -173.559 where: short stacking energy: -86.145 Base-Backbone interact. energy: 0.140 local terms energy: -151.697035 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -228.374114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.374114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.374114 (E_RNA) where: Base-Base interactions energy: -105.778 where: short stacking energy: -84.104 Base-Backbone interact. energy: 0.937 local terms energy: -123.533508 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -761.678258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.678258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.678258 (E_RNA) where: Base-Base interactions energy: -500.398 where: short stacking energy: -240.293 Base-Backbone interact. energy: -1.357 local terms energy: -259.922462 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -71.332 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -754.891117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.891117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.891117 (E_RNA) where: Base-Base interactions energy: -512.938 where: short stacking energy: -228.164 Base-Backbone interact. energy: -1.646 local terms energy: -240.307917 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -63.197 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -617.297443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.297443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.297443 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -189.487 Base-Backbone interact. energy: -1.604 local terms energy: -218.812897 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -601.452605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.452605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452605 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -178.471 Base-Backbone interact. energy: 1.741 local terms energy: -192.346819 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -43.580 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -595.949387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.949387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.949387 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -159.514 Base-Backbone interact. energy: 1.062 local terms energy: -189.160838 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -37.749 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: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -538.209636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.209636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.209636 (E_RNA) where: Base-Base interactions energy: -344.347 where: short stacking energy: -180.072 Base-Backbone interact. energy: -0.855 local terms energy: -193.007693 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -44.402 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: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -480.523661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.523661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.523661 (E_RNA) where: Base-Base interactions energy: -297.870 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.383 local terms energy: -182.271492 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -40.406 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: 163 Temperature: 1.250000 Total energy: -326.808545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.808545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808545 (E_RNA) where: Base-Base interactions energy: -171.812 where: short stacking energy: -80.803 Base-Backbone interact. energy: -0.560 local terms energy: -154.435812 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -217.731741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.731741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.731741 (E_RNA) where: Base-Base interactions energy: -91.308 where: short stacking energy: -66.207 Base-Backbone interact. energy: -0.430 local terms energy: -125.994065 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: 6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -216.952765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.952765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.952765 (E_RNA) where: Base-Base interactions energy: -80.628 where: short stacking energy: -64.160 Base-Backbone interact. energy: -1.640 local terms energy: -134.684634 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -0.392 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -776.901391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.901391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.901391 (E_RNA) where: Base-Base interactions energy: -529.609 where: short stacking energy: -244.165 Base-Backbone interact. energy: -1.875 local terms energy: -245.416546 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -70.084 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: 164 Temperature: 0.950000 Total energy: -746.580761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.580761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.580761 (E_RNA) where: Base-Base interactions energy: -500.019 where: short stacking energy: -246.008 Base-Backbone interact. energy: -1.245 local terms energy: -245.317125 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -73.135 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -663.088556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.088556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.088556 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -217.234 Base-Backbone interact. energy: -1.261 local terms energy: -232.973754 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -620.899266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.899266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.899266 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -179.288 Base-Backbone interact. energy: 0.608 local terms energy: -193.790415 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -586.231709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.231709 (E_RNA) where: Base-Base interactions energy: -383.354 where: short stacking energy: -172.328 Base-Backbone interact. energy: 1.183 local terms energy: -204.060131 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -480.459207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.459207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.459207 (E_RNA) where: Base-Base interactions energy: -300.749 where: short stacking energy: -147.306 Base-Backbone interact. energy: -1.494 local terms energy: -178.215915 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -32.566 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: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -460.894494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.894494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.894494 (E_RNA) where: Base-Base interactions energy: -265.343 where: short stacking energy: -142.253 Base-Backbone interact. energy: -0.377 local terms energy: -195.174056 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -39.015 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: 164 Temperature: 1.250000 Total energy: -371.625879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.625879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.625879 (E_RNA) where: Base-Base interactions energy: -208.099 where: short stacking energy: -116.518 Base-Backbone interact. energy: 1.795 local terms energy: -165.321620 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -27.637 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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -221.777533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.777533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.777533 (E_RNA) where: Base-Base interactions energy: -88.256 where: short stacking energy: -65.044 Base-Backbone interact. energy: -0.951 local terms energy: -132.570542 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -32.434 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -208.269220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.269220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.269220 (E_RNA) where: Base-Base interactions energy: -72.931 where: short stacking energy: -68.950 Base-Backbone interact. energy: 1.600 local terms energy: -136.938374 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: 0.853 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -778.402145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.402145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.402145 (E_RNA) where: Base-Base interactions energy: -544.478 where: short stacking energy: -240.436 Base-Backbone interact. energy: -1.301 local terms energy: -232.622982 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -734.263412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.263412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.263412 (E_RNA) where: Base-Base interactions energy: -503.291 where: short stacking energy: -244.875 Base-Backbone interact. energy: -1.890 local terms energy: -229.081955 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -618.566733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.566733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.566733 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -179.212 Base-Backbone interact. energy: -2.648 local terms energy: -217.489068 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -49.154 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: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -615.798275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.798275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.798275 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -190.723 Base-Backbone interact. energy: -1.461 local terms energy: -183.577219 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -42.637 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -588.013776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.013776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013776 (E_RNA) where: Base-Base interactions energy: -393.444 where: short stacking energy: -186.088 Base-Backbone interact. energy: -2.201 local terms energy: -192.369324 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.644 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -504.948870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.948870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.948870 (E_RNA) where: Base-Base interactions energy: -306.639 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.686 local terms energy: -197.624347 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -24.041 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -483.167477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.167477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.167477 (E_RNA) where: Base-Base interactions energy: -291.999 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.537 local terms energy: -190.630943 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -33.281 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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -364.503720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.503720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.503720 (E_RNA) where: Base-Base interactions energy: -197.819 where: short stacking energy: -106.398 Base-Backbone interact. energy: -2.096 local terms energy: -164.589011 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -14.273 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: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -205.307587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.307587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.307587 (E_RNA) where: Base-Base interactions energy: -86.720 where: short stacking energy: -83.725 Base-Backbone interact. energy: -1.088 local terms energy: -117.500327 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: 13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -217.277556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.277556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.277556 (E_RNA) where: Base-Base interactions energy: -86.247 where: short stacking energy: -66.890 Base-Backbone interact. energy: 0.304 local terms energy: -131.334811 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: 0.516 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -763.378170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.378170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.378170 (E_RNA) where: Base-Base interactions energy: -513.554 where: short stacking energy: -230.127 Base-Backbone interact. energy: -2.362 local terms energy: -247.461827 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -757.308711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.308711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.308711 (E_RNA) where: Base-Base interactions energy: -497.633 where: short stacking energy: -257.783 Base-Backbone interact. energy: -0.602 local terms energy: -259.073443 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -75.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -650.077520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.077520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.077520 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -194.136 Base-Backbone interact. energy: 0.064 local terms energy: -215.089070 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -589.984833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.984833 (E_RNA) where: Base-Base interactions energy: -392.065 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.350 local terms energy: -197.569690 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -49.348 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -590.812367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812367 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -179.236 Base-Backbone interact. energy: -1.755 local terms energy: -194.783005 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -45.395 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: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -532.261499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.261499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.261499 (E_RNA) where: Base-Base interactions energy: -322.394 where: short stacking energy: -166.349 Base-Backbone interact. energy: -1.223 local terms energy: -208.644461 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -434.861318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.861318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.861318 (E_RNA) where: Base-Base interactions energy: -270.476 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.349 local terms energy: -164.036640 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -373.304736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.304736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.304736 (E_RNA) where: Base-Base interactions energy: -205.357 where: short stacking energy: -90.202 Base-Backbone interact. energy: -2.200 local terms energy: -165.747633 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -240.292635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.292635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.292635 (E_RNA) where: Base-Base interactions energy: -99.493 where: short stacking energy: -86.448 Base-Backbone interact. energy: -1.454 local terms energy: -139.345487 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -224.245705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.245705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.245705 (E_RNA) where: Base-Base interactions energy: -96.680 where: short stacking energy: -61.898 Base-Backbone interact. energy: -0.634 local terms energy: -126.931919 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: 0.457 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -762.835121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.835121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.835121 (E_RNA) where: Base-Base interactions energy: -510.270 where: short stacking energy: -237.080 Base-Backbone interact. energy: -1.485 local terms energy: -251.080395 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -63.009 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: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -760.035843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.035843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.035843 (E_RNA) where: Base-Base interactions energy: -505.961 where: short stacking energy: -241.239 Base-Backbone interact. energy: -0.304 local terms energy: -253.770152 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -41.616 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -633.005232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.005232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.005232 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -202.148 Base-Backbone interact. energy: -0.243 local terms energy: -215.383238 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -604.097420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.097420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.097420 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -193.777 Base-Backbone interact. energy: 2.302 local terms energy: -211.074119 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -50.095 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: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -584.067258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.067258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067258 (E_RNA) where: Base-Base interactions energy: -365.164 where: short stacking energy: -181.812 Base-Backbone interact. energy: -1.712 local terms energy: -217.190762 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -522.633795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.633795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.633795 (E_RNA) where: Base-Base interactions energy: -315.916 where: short stacking energy: -168.945 Base-Backbone interact. energy: -1.251 local terms energy: -205.466267 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -408.557881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.557881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.557881 (E_RNA) where: Base-Base interactions energy: -221.224 where: short stacking energy: -108.712 Base-Backbone interact. energy: -2.857 local terms energy: -184.477325 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -24.912 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -395.580120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.580120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.580120 (E_RNA) where: Base-Base interactions energy: -231.957 where: short stacking energy: -108.987 Base-Backbone interact. energy: 0.567 local terms energy: -164.190330 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -23.996 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -229.029099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.029099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.029099 (E_RNA) where: Base-Base interactions energy: -106.972 where: short stacking energy: -57.892 Base-Backbone interact. energy: 0.278 local terms energy: -122.334652 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: 4.268 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -197.857149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.857149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.857149 (E_RNA) where: Base-Base interactions energy: -80.877 where: short stacking energy: -55.827 Base-Backbone interact. energy: -0.294 local terms energy: -116.685573 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -1.516 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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -777.769959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.769959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.769959 (E_RNA) where: Base-Base interactions energy: -526.930 where: short stacking energy: -241.092 Base-Backbone interact. energy: -3.445 local terms energy: -247.394445 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -71.343 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -751.758574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.758574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.758574 (E_RNA) where: Base-Base interactions energy: -508.757 where: short stacking energy: -234.909 Base-Backbone interact. energy: -1.240 local terms energy: -241.761709 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -61.454 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -630.776888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.776888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.776888 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -191.815 Base-Backbone interact. energy: -1.780 local terms energy: -218.519985 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -645.941344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.941344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.941344 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -194.372 Base-Backbone interact. energy: -0.392 local terms energy: -217.060354 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.051 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -591.894074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.894074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894074 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -181.884 Base-Backbone interact. energy: 0.028 local terms energy: -200.113183 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.202 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: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -511.374657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.374657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.374657 (E_RNA) where: Base-Base interactions energy: -317.020 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.591 local terms energy: -193.763835 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -385.900619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.900619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.900619 (E_RNA) where: Base-Base interactions energy: -211.152 where: short stacking energy: -113.636 Base-Backbone interact. energy: -0.240 local terms energy: -174.508331 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -384.036987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.036987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.036987 (E_RNA) where: Base-Base interactions energy: -210.599 where: short stacking energy: -115.323 Base-Backbone interact. energy: -1.143 local terms energy: -172.295592 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -245.469018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.469018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.469018 (E_RNA) where: Base-Base interactions energy: -96.052 where: short stacking energy: -81.392 Base-Backbone interact. energy: 1.955 local terms energy: -151.372040 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -208.120231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.120231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.120231 (E_RNA) where: Base-Base interactions energy: -76.324 where: short stacking energy: -62.255 Base-Backbone interact. energy: -0.652 local terms energy: -131.143902 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: 0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -769.831599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.831599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.831599 (E_RNA) where: Base-Base interactions energy: -523.404 where: short stacking energy: -247.230 Base-Backbone interact. energy: -1.362 local terms energy: -245.065465 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -67.522 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -757.919354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.919354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.919354 (E_RNA) where: Base-Base interactions energy: -513.279 where: short stacking energy: -235.745 Base-Backbone interact. energy: -0.246 local terms energy: -244.393810 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -67.967 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -648.313030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.313030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.313030 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -204.839 Base-Backbone interact. energy: -0.728 local terms energy: -218.649386 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -58.889 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -639.144693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.144693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.144693 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -206.171 Base-Backbone interact. energy: -1.880 local terms energy: -193.203409 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -579.457145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.457145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.457145 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.426 local terms energy: -182.916368 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -514.083805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.083805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.083805 (E_RNA) where: Base-Base interactions energy: -309.906 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.074 local terms energy: -204.103921 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -48.086 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -379.602887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.602887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.602887 (E_RNA) where: Base-Base interactions energy: -202.774 where: short stacking energy: -128.989 Base-Backbone interact. energy: 1.628 local terms energy: -178.457722 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -386.883685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.883685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.883685 (E_RNA) where: Base-Base interactions energy: -221.832 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.437 local terms energy: -164.614711 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -28.215 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: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -230.208437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.208437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.208437 (E_RNA) where: Base-Base interactions energy: -117.237 where: short stacking energy: -73.403 Base-Backbone interact. energy: -0.728 local terms energy: -112.243040 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: 3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -207.771414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.771414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.771414 (E_RNA) where: Base-Base interactions energy: -78.103 where: short stacking energy: -63.079 Base-Backbone interact. energy: -2.348 local terms energy: -127.321173 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: 2.804 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -776.589271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.589271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.589271 (E_RNA) where: Base-Base interactions energy: -519.450 where: short stacking energy: -248.863 Base-Backbone interact. energy: -0.080 local terms energy: -257.059746 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -744.388919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.388919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.388919 (E_RNA) where: Base-Base interactions energy: -502.436 where: short stacking energy: -219.861 Base-Backbone interact. energy: -0.610 local terms energy: -241.342195 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -687.381296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.381296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.381296 (E_RNA) where: Base-Base interactions energy: -451.512 where: short stacking energy: -206.875 Base-Backbone interact. energy: -2.979 local terms energy: -232.890319 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -626.588853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.588853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.588853 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -187.525 Base-Backbone interact. energy: -0.781 local terms energy: -209.533158 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -44.081 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -578.919439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.919439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919439 (E_RNA) where: Base-Base interactions energy: -373.554 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.684 local terms energy: -204.681622 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -37.661 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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -527.162275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.162275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.162275 (E_RNA) where: Base-Base interactions energy: -327.964 where: short stacking energy: -175.734 Base-Backbone interact. energy: -0.261 local terms energy: -198.936809 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -44.888 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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -409.744002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.744002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.744002 (E_RNA) where: Base-Base interactions energy: -245.998 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.933 local terms energy: -162.812911 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -21.495 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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -326.650629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.650629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.650629 (E_RNA) where: Base-Base interactions energy: -169.561 where: short stacking energy: -96.340 Base-Backbone interact. energy: 0.272 local terms energy: -157.361750 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -14.800 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -221.524885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.524885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.524885 (E_RNA) where: Base-Base interactions energy: -82.313 where: short stacking energy: -69.519 Base-Backbone interact. energy: 2.952 local terms energy: -142.163907 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -252.067393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.067393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.067393 (E_RNA) where: Base-Base interactions energy: -115.722 where: short stacking energy: -65.763 Base-Backbone interact. energy: -0.826 local terms energy: -135.519852 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: 3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -759.917292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.917292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.917292 (E_RNA) where: Base-Base interactions energy: -501.588 where: short stacking energy: -230.728 Base-Backbone interact. energy: -1.244 local terms energy: -257.084931 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -72.039 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: 171 Temperature: 0.950000 Total energy: -750.955206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.955206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.955206 (E_RNA) where: Base-Base interactions energy: -510.574 where: short stacking energy: -227.827 Base-Backbone interact. energy: -0.744 local terms energy: -239.636278 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -674.879062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.879062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.879062 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -204.284 Base-Backbone interact. energy: -2.989 local terms energy: -232.658808 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -56.309 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: 171 Temperature: 1.050000 Total energy: -600.725192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.725192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.725192 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -191.308 Base-Backbone interact. energy: -1.288 local terms energy: -198.918016 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -574.174481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.174481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174481 (E_RNA) where: Base-Base interactions energy: -371.909 where: short stacking energy: -182.808 Base-Backbone interact. energy: -0.707 local terms energy: -201.558389 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -50.885 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -547.029642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.029642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.029642 (E_RNA) where: Base-Base interactions energy: -352.570 where: short stacking energy: -176.554 Base-Backbone interact. energy: 3.386 local terms energy: -197.845226 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -41.477 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -429.431260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.431260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.431260 (E_RNA) where: Base-Base interactions energy: -253.313 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.564 local terms energy: -175.555244 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -36.314 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -371.668733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.668733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.668733 (E_RNA) where: Base-Base interactions energy: -212.005 where: short stacking energy: -120.068 Base-Backbone interact. energy: 1.068 local terms energy: -160.731829 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -19.759 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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -228.454896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.454896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.454896 (E_RNA) where: Base-Base interactions energy: -83.664 where: short stacking energy: -74.811 Base-Backbone interact. energy: -0.263 local terms energy: -144.527333 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -8.433 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: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -206.581061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.581061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.581061 (E_RNA) where: Base-Base interactions energy: -78.840 where: short stacking energy: -41.582 Base-Backbone interact. energy: -1.743 local terms energy: -125.997889 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: 15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -756.421912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.421912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.421912 (E_RNA) where: Base-Base interactions energy: -506.437 where: short stacking energy: -241.508 Base-Backbone interact. energy: -1.804 local terms energy: -248.180272 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -71.018 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: 172 Temperature: 0.950000 Total energy: -741.238164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.238164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.238164 (E_RNA) where: Base-Base interactions energy: -506.052 where: short stacking energy: -226.926 Base-Backbone interact. energy: -0.853 local terms energy: -234.333618 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -703.489573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.489573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.489573 (E_RNA) where: Base-Base interactions energy: -478.615 where: short stacking energy: -205.326 Base-Backbone interact. energy: -3.712 local terms energy: -221.162604 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -60.214 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -600.216100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.216100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.216100 (E_RNA) where: Base-Base interactions energy: -416.434 where: short stacking energy: -179.118 Base-Backbone interact. energy: -3.571 local terms energy: -180.211024 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -46.213 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: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -592.981714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981714 (E_RNA) where: Base-Base interactions energy: -379.653 where: short stacking energy: -183.223 Base-Backbone interact. energy: -0.972 local terms energy: -212.356756 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -51.215 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: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -527.696280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.696280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.696280 (E_RNA) where: Base-Base interactions energy: -338.490 where: short stacking energy: -165.416 Base-Backbone interact. energy: -1.325 local terms energy: -187.881728 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -44.150 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -386.011194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.011194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.011194 (E_RNA) where: Base-Base interactions energy: -219.188 where: short stacking energy: -100.044 Base-Backbone interact. energy: -0.259 local terms energy: -166.563912 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -392.971464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.971464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.971464 (E_RNA) where: Base-Base interactions energy: -238.919 where: short stacking energy: -121.713 Base-Backbone interact. energy: 0.700 local terms energy: -154.752958 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -28.106 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: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -211.641887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.641887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.641887 (E_RNA) where: Base-Base interactions energy: -83.418 where: short stacking energy: -67.093 Base-Backbone interact. energy: 1.000 local terms energy: -129.223358 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -4.428 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: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -203.277965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.277965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.277965 (E_RNA) where: Base-Base interactions energy: -63.514 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.670 local terms energy: -139.093858 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -25.647 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: 173 Temperature: 0.900000 Total energy: -758.495636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.495636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.495636 (E_RNA) where: Base-Base interactions energy: -507.563 where: short stacking energy: -250.557 Base-Backbone interact. energy: 0.080 local terms energy: -251.011820 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -74.225 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -754.972114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.972114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.972114 (E_RNA) where: Base-Base interactions energy: -507.992 where: short stacking energy: -234.674 Base-Backbone interact. energy: -0.540 local terms energy: -246.440429 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -66.350 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -695.627452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.627452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.627452 (E_RNA) where: Base-Base interactions energy: -464.907 where: short stacking energy: -215.870 Base-Backbone interact. energy: -1.756 local terms energy: -228.964393 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -63.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -619.008700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.008700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.008700 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -171.859 Base-Backbone interact. energy: -1.480 local terms energy: -218.790883 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -32.972 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -557.785367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.785367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785367 (E_RNA) where: Base-Base interactions energy: -359.287 where: short stacking energy: -179.866 Base-Backbone interact. energy: -1.711 local terms energy: -196.787270 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -48.108 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: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -478.007096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.007096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.007096 (E_RNA) where: Base-Base interactions energy: -297.770 where: short stacking energy: -154.833 Base-Backbone interact. energy: -2.342 local terms energy: -177.894513 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -34.807 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -427.739972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.739972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.739972 (E_RNA) where: Base-Base interactions energy: -239.498 where: short stacking energy: -129.987 Base-Backbone interact. energy: -0.806 local terms energy: -187.436210 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -32.318 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: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -421.057663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.057663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.057663 (E_RNA) where: Base-Base interactions energy: -230.152 where: short stacking energy: -127.127 Base-Backbone interact. energy: -0.224 local terms energy: -190.681786 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -221.559555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.559555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.559555 (E_RNA) where: Base-Base interactions energy: -81.539 where: short stacking energy: -62.899 Base-Backbone interact. energy: -0.561 local terms energy: -139.459036 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -1.014 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -198.876628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.876628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.876628 (E_RNA) where: Base-Base interactions energy: -84.783 where: short stacking energy: -70.894 Base-Backbone interact. energy: -1.117 local terms energy: -112.976697 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -0.718 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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -746.936600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.936600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.936600 (E_RNA) where: Base-Base interactions energy: -497.494 where: short stacking energy: -229.114 Base-Backbone interact. energy: -1.476 local terms energy: -247.966638 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -65.763 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: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -749.282005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.282005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.282005 (E_RNA) where: Base-Base interactions energy: -504.821 where: short stacking energy: -234.705 Base-Backbone interact. energy: -0.442 local terms energy: -244.019364 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -69.457 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -642.220254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.220254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.220254 (E_RNA) where: Base-Base interactions energy: -423.293 where: short stacking energy: -209.227 Base-Backbone interact. energy: -1.543 local terms energy: -217.384008 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -665.498610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.498610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.498610 (E_RNA) where: Base-Base interactions energy: -445.612 where: short stacking energy: -188.249 Base-Backbone interact. energy: -1.790 local terms energy: -218.096731 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -538.289555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.289555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.289555 (E_RNA) where: Base-Base interactions energy: -345.636 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.220 local terms energy: -192.433135 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -42.974 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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -523.362976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.362976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.362976 (E_RNA) where: Base-Base interactions energy: -330.425 where: short stacking energy: -168.345 Base-Backbone interact. energy: -1.037 local terms energy: -191.901177 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -48.910 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -398.478446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.478446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.478446 (E_RNA) where: Base-Base interactions energy: -237.117 where: short stacking energy: -134.999 Base-Backbone interact. energy: 0.022 local terms energy: -161.383027 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -28.599 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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -418.217084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.217084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.217084 (E_RNA) where: Base-Base interactions energy: -241.350 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.484 local terms energy: -176.383035 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -24.420 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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -211.351000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.351000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.351000 (E_RNA) where: Base-Base interactions energy: -90.633 where: short stacking energy: -87.391 Base-Backbone interact. energy: -1.373 local terms energy: -119.345297 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -193.334517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.334517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.334517 (E_RNA) where: Base-Base interactions energy: -76.361 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.161 local terms energy: -116.812288 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: 3.074 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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -768.768992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.768992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.768992 (E_RNA) where: Base-Base interactions energy: -513.412 where: short stacking energy: -223.689 Base-Backbone interact. energy: -0.920 local terms energy: -254.436714 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -42.690 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: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -750.418045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.418045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.418045 (E_RNA) where: Base-Base interactions energy: -508.114 where: short stacking energy: -228.870 Base-Backbone interact. energy: -1.230 local terms energy: -241.074065 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -65.592 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -653.308697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.308697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.308697 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -201.997 Base-Backbone interact. energy: -0.725 local terms energy: -222.591630 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -52.940 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: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -661.938099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.938099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.938099 (E_RNA) where: Base-Base interactions energy: -441.656 where: short stacking energy: -198.472 Base-Backbone interact. energy: -0.767 local terms energy: -219.515176 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -47.121 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -572.895574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.895574 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -184.542 Base-Backbone interact. energy: -3.342 local terms energy: -198.375845 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.212 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: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -554.874182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874182 (E_RNA) where: Base-Base interactions energy: -350.155 where: short stacking energy: -167.614 Base-Backbone interact. energy: -1.102 local terms energy: -203.616980 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -436.571647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.571647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.571647 (E_RNA) where: Base-Base interactions energy: -268.711 where: short stacking energy: -149.720 Base-Backbone interact. energy: 4.454 local terms energy: -172.315178 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -410.222540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.222540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.222540 (E_RNA) where: Base-Base interactions energy: -242.031 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.120 local terms energy: -168.071251 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -27.385 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -226.118797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.118797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.118797 (E_RNA) where: Base-Base interactions energy: -99.920 where: short stacking energy: -74.907 Base-Backbone interact. energy: -1.477 local terms energy: -124.722021 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -213.272384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.272384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.272384 (E_RNA) where: Base-Base interactions energy: -83.094 where: short stacking energy: -72.778 Base-Backbone interact. energy: -1.231 local terms energy: -128.947772 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -6.118 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: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -769.458954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.458954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.458954 (E_RNA) where: Base-Base interactions energy: -523.864 where: short stacking energy: -237.860 Base-Backbone interact. energy: -1.571 local terms energy: -244.023966 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -72.363 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: 176 Temperature: 0.950000 Total energy: -744.831462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.831462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.831462 (E_RNA) where: Base-Base interactions energy: -509.530 where: short stacking energy: -226.632 Base-Backbone interact. energy: -0.611 local terms energy: -234.689893 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -62.001 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -680.287587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.287587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.287587 (E_RNA) where: Base-Base interactions energy: -459.461 where: short stacking energy: -202.281 Base-Backbone interact. energy: -4.798 local terms energy: -216.027928 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -625.142958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.142958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.142958 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -186.269 Base-Backbone interact. energy: -0.897 local terms energy: -203.252650 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -38.390 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -576.471879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.471879 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -200.405 Base-Backbone interact. energy: -0.218 local terms energy: -201.461759 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -54.530 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: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -597.320119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.320119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320119 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -186.298 Base-Backbone interact. energy: -1.666 local terms energy: -210.409604 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -418.816778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.816778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.816778 (E_RNA) where: Base-Base interactions energy: -246.674 where: short stacking energy: -122.468 Base-Backbone interact. energy: -0.783 local terms energy: -171.360371 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -22.619 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -392.018972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.018972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.018972 (E_RNA) where: Base-Base interactions energy: -215.585 where: short stacking energy: -132.809 Base-Backbone interact. energy: -1.607 local terms energy: -174.826770 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -30.168 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -225.949245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.949245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.949245 (E_RNA) where: Base-Base interactions energy: -85.589 where: short stacking energy: -75.912 Base-Backbone interact. energy: -0.630 local terms energy: -139.730986 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -5.851 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: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -208.336974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.336974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.336974 (E_RNA) where: Base-Base interactions energy: -76.490 where: short stacking energy: -65.077 Base-Backbone interact. energy: 2.048 local terms energy: -133.895763 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -20.484 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: 177 Temperature: 0.900000 Total energy: -763.428027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.428027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.428027 (E_RNA) where: Base-Base interactions energy: -517.687 where: short stacking energy: -235.754 Base-Backbone interact. energy: -1.547 local terms energy: -244.193906 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -763.782704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.782704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.782704 (E_RNA) where: Base-Base interactions energy: -531.215 where: short stacking energy: -221.516 Base-Backbone interact. energy: -0.923 local terms energy: -231.645069 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -694.634216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.634216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.634216 (E_RNA) where: Base-Base interactions energy: -474.598 where: short stacking energy: -210.791 Base-Backbone interact. energy: -0.382 local terms energy: -219.654412 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -614.762907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.762907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.762907 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -195.034 Base-Backbone interact. energy: -0.477 local terms energy: -207.634728 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -584.916279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916279 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -193.428 Base-Backbone interact. energy: 0.335 local terms energy: -195.462746 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -48.360 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -587.519874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519874 (E_RNA) where: Base-Base interactions energy: -386.486 where: short stacking energy: -183.999 Base-Backbone interact. energy: -0.519 local terms energy: -200.514524 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -398.442367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.442367 (E_RNA) where: Base-Base interactions energy: -229.937 where: short stacking energy: -117.347 Base-Backbone interact. energy: 0.066 local terms energy: -168.571064 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -20.060 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: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -397.043068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.043068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.043068 (E_RNA) where: Base-Base interactions energy: -237.840 where: short stacking energy: -131.421 Base-Backbone interact. energy: 1.351 local terms energy: -160.554475 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -214.638787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.638787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.638787 (E_RNA) where: Base-Base interactions energy: -76.499 where: short stacking energy: -65.562 Base-Backbone interact. energy: 0.472 local terms energy: -138.611785 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -31.279 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: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -214.348968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.348968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.348968 (E_RNA) where: Base-Base interactions energy: -104.905 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.747 local terms energy: -108.697360 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: 1.886 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: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -774.636599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.636599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.636599 (E_RNA) where: Base-Base interactions energy: -533.387 where: short stacking energy: -242.465 Base-Backbone interact. energy: -1.198 local terms energy: -240.051391 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -758.152290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.152290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.152290 (E_RNA) where: Base-Base interactions energy: -534.026 where: short stacking energy: -220.434 Base-Backbone interact. energy: -0.762 local terms energy: -223.364092 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -709.063602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.063602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.063602 (E_RNA) where: Base-Base interactions energy: -481.051 where: short stacking energy: -221.033 Base-Backbone interact. energy: -2.069 local terms energy: -225.943660 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -53.160 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -608.451782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.451782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.451782 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -187.906 Base-Backbone interact. energy: 0.764 local terms energy: -189.865505 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -42.679 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -569.570578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.570578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570578 (E_RNA) where: Base-Base interactions energy: -361.743 where: short stacking energy: -185.213 Base-Backbone interact. energy: -0.047 local terms energy: -207.780588 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -49.596 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -573.228566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.228566 (E_RNA) where: Base-Base interactions energy: -368.175 where: short stacking energy: -174.529 Base-Backbone interact. energy: -1.238 local terms energy: -203.815628 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -409.827621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.827621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.827621 (E_RNA) where: Base-Base interactions energy: -233.984 where: short stacking energy: -114.034 Base-Backbone interact. energy: 0.581 local terms energy: -176.424423 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -19.314 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -380.634137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.634137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.634137 (E_RNA) where: Base-Base interactions energy: -212.244 where: short stacking energy: -121.516 Base-Backbone interact. energy: -0.835 local terms energy: -167.555258 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -24.550 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -212.261058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.261058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.261058 (E_RNA) where: Base-Base interactions energy: -76.733 where: short stacking energy: -58.029 Base-Backbone interact. energy: -0.514 local terms energy: -135.014081 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: 2.191 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -215.554755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.554755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.554755 (E_RNA) where: Base-Base interactions energy: -94.140 where: short stacking energy: -82.001 Base-Backbone interact. energy: 4.229 local terms energy: -125.643225 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -767.715236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.715236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.715236 (E_RNA) where: Base-Base interactions energy: -516.038 where: short stacking energy: -235.369 Base-Backbone interact. energy: 0.437 local terms energy: -252.113783 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -39.497 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -763.467314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.467314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.467314 (E_RNA) where: Base-Base interactions energy: -530.804 where: short stacking energy: -235.372 Base-Backbone interact. energy: 1.656 local terms energy: -234.319385 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -66.363 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: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -718.679427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.679427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.679427 (E_RNA) where: Base-Base interactions energy: -488.242 where: short stacking energy: -219.575 Base-Backbone interact. energy: 0.856 local terms energy: -231.293379 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -54.727 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: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -609.262045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.262045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.262045 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -180.858 Base-Backbone interact. energy: -1.255 local terms energy: -198.772447 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -46.737 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: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -606.294924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.294924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294924 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -176.427 Base-Backbone interact. energy: -0.336 local terms energy: -202.261094 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -39.810 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -563.461155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.461155 (E_RNA) where: Base-Base interactions energy: -370.710 where: short stacking energy: -181.464 Base-Backbone interact. energy: -0.951 local terms energy: -191.800540 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -47.256 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -429.848875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.848875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.848875 (E_RNA) where: Base-Base interactions energy: -268.079 where: short stacking energy: -146.257 Base-Backbone interact. energy: 0.995 local terms energy: -162.764572 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -18.460 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -375.332624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.332624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.332624 (E_RNA) where: Base-Base interactions energy: -220.344 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.722 local terms energy: -154.266686 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -228.593120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.593120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.593120 (E_RNA) where: Base-Base interactions energy: -91.284 where: short stacking energy: -78.277 Base-Backbone interact. energy: -0.485 local terms energy: -136.824340 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -7.933 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -204.568689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.568689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.568689 (E_RNA) where: Base-Base interactions energy: -83.773 where: short stacking energy: -76.042 Base-Backbone interact. energy: 1.408 local terms energy: -122.203911 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -771.925054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.925054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.925054 (E_RNA) where: Base-Base interactions energy: -532.828 where: short stacking energy: -238.426 Base-Backbone interact. energy: -0.936 local terms energy: -238.160817 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -65.618 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: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -753.096136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.096136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.096136 (E_RNA) where: Base-Base interactions energy: -508.634 where: short stacking energy: -224.545 Base-Backbone interact. energy: -0.088 local terms energy: -244.374015 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -58.128 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: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -685.922101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.922101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.922101 (E_RNA) where: Base-Base interactions energy: -469.681 where: short stacking energy: -216.766 Base-Backbone interact. energy: -0.832 local terms energy: -215.408726 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -57.678 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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -595.772554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772554 (E_RNA) where: Base-Base interactions energy: -386.583 where: short stacking energy: -168.494 Base-Backbone interact. energy: 0.747 local terms energy: -209.935880 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -614.059235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.059235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.059235 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -177.474 Base-Backbone interact. energy: 0.741 local terms energy: -206.086599 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -44.892 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -550.126645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.126645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.126645 (E_RNA) where: Base-Base interactions energy: -371.816 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.204 local terms energy: -178.106501 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -41.464 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: 180 Temperature: 1.200000 Total energy: -379.012131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.012131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.012131 (E_RNA) where: Base-Base interactions energy: -200.811 where: short stacking energy: -108.501 Base-Backbone interact. energy: -0.552 local terms energy: -177.649145 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -19.053 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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -382.793263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.793263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.793263 (E_RNA) where: Base-Base interactions energy: -227.237 where: short stacking energy: -119.225 Base-Backbone interact. energy: 5.917 local terms energy: -161.473393 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -221.918664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.918664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.918664 (E_RNA) where: Base-Base interactions energy: -83.304 where: short stacking energy: -78.630 Base-Backbone interact. energy: 0.476 local terms energy: -139.090903 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -4.747 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: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -207.476815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.476815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.476815 (E_RNA) where: Base-Base interactions energy: -81.366 where: short stacking energy: -67.609 Base-Backbone interact. energy: 0.433 local terms energy: -126.543511 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: 8.475 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -774.329738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.329738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.329738 (E_RNA) where: Base-Base interactions energy: -529.084 where: short stacking energy: -235.193 Base-Backbone interact. energy: 0.384 local terms energy: -245.630509 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -67.180 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -751.762315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.762315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.762315 (E_RNA) where: Base-Base interactions energy: -492.641 where: short stacking energy: -233.728 Base-Backbone interact. energy: -1.406 local terms energy: -257.714652 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -40.849 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -682.679040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.679040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.679040 (E_RNA) where: Base-Base interactions energy: -476.178 where: short stacking energy: -205.704 Base-Backbone interact. energy: -1.032 local terms energy: -205.469673 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -664.125484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.125484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.125484 (E_RNA) where: Base-Base interactions energy: -451.229 where: short stacking energy: -198.652 Base-Backbone interact. energy: -1.118 local terms energy: -211.778715 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -583.306220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.306220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.306220 (E_RNA) where: Base-Base interactions energy: -386.735 where: short stacking energy: -181.582 Base-Backbone interact. energy: -1.976 local terms energy: -194.594839 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -540.650245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.650245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.650245 (E_RNA) where: Base-Base interactions energy: -356.487 where: short stacking energy: -181.450 Base-Backbone interact. energy: 3.503 local terms energy: -187.665689 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -43.337 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: 181 Temperature: 1.200000 Total energy: -380.225529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.225529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.225529 (E_RNA) where: Base-Base interactions energy: -232.990 where: short stacking energy: -121.410 Base-Backbone interact. energy: 0.203 local terms energy: -147.437988 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -16.780 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: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -387.120681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.120681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.120681 (E_RNA) where: Base-Base interactions energy: -214.715 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.458 local terms energy: -171.948278 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -22.122 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -258.152224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.152224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.152224 (E_RNA) where: Base-Base interactions energy: -125.208 where: short stacking energy: -68.519 Base-Backbone interact. energy: -0.826 local terms energy: -132.118347 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: 0.083 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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -212.067215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.067215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.067215 (E_RNA) where: Base-Base interactions energy: -80.728 where: short stacking energy: -69.584 Base-Backbone interact. energy: -1.006 local terms energy: -130.333541 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -778.695049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.695049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.695049 (E_RNA) where: Base-Base interactions energy: -521.110 where: short stacking energy: -238.484 Base-Backbone interact. energy: -0.845 local terms energy: -256.739432 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -767.062711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.062711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.062711 (E_RNA) where: Base-Base interactions energy: -521.310 where: short stacking energy: -232.895 Base-Backbone interact. energy: -0.354 local terms energy: -245.399182 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -65.205 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: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -685.631441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.631441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.631441 (E_RNA) where: Base-Base interactions energy: -478.223 where: short stacking energy: -203.933 Base-Backbone interact. energy: -0.308 local terms energy: -207.099980 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -34.306 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -656.362794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.362794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.362794 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -205.785 Base-Backbone interact. energy: -0.926 local terms energy: -220.541492 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -573.825474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.825474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825474 (E_RNA) where: Base-Base interactions energy: -361.184 where: short stacking energy: -178.340 Base-Backbone interact. energy: -0.702 local terms energy: -211.939790 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -556.893507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893507 (E_RNA) where: Base-Base interactions energy: -362.271 where: short stacking energy: -184.576 Base-Backbone interact. energy: -2.528 local terms energy: -192.094990 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -32.344 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -394.156319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.156319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.156319 (E_RNA) where: Base-Base interactions energy: -239.795 where: short stacking energy: -107.230 Base-Backbone interact. energy: -1.547 local terms energy: -152.814881 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -5.313 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: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -373.631346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.631346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.631346 (E_RNA) where: Base-Base interactions energy: -211.825 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.871 local terms energy: -160.935145 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -226.839919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.839919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.839919 (E_RNA) where: Base-Base interactions energy: -97.304 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.548 local terms energy: -128.987580 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -207.658971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.658971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.658971 (E_RNA) where: Base-Base interactions energy: -72.933 where: short stacking energy: -63.132 Base-Backbone interact. energy: 1.729 local terms energy: -136.454645 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: 4.239 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -757.214742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.214742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.214742 (E_RNA) where: Base-Base interactions energy: -513.321 where: short stacking energy: -229.825 Base-Backbone interact. energy: -1.930 local terms energy: -241.963892 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -752.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.657049 (E_RNA) where: Base-Base interactions energy: -511.178 where: short stacking energy: -237.258 Base-Backbone interact. energy: -0.338 local terms energy: -241.140943 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -67.888 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -699.113688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.113688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.113688 (E_RNA) where: Base-Base interactions energy: -477.334 where: short stacking energy: -208.699 Base-Backbone interact. energy: 0.533 local terms energy: -222.312361 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -57.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -661.922011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.922011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.922011 (E_RNA) where: Base-Base interactions energy: -451.024 where: short stacking energy: -222.947 Base-Backbone interact. energy: -1.646 local terms energy: -209.252301 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -57.357 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: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -591.758780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.758780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.758780 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -182.517 Base-Backbone interact. energy: -0.097 local terms energy: -213.663441 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -55.800 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -540.584863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.584863 (E_RNA) where: Base-Base interactions energy: -360.303 where: short stacking energy: -161.236 Base-Backbone interact. energy: -1.296 local terms energy: -178.986093 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -427.748556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.748556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.748556 (E_RNA) where: Base-Base interactions energy: -266.169 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.622 local terms energy: -160.957310 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -23.653 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: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -401.135356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.135356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.135356 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -127.762 Base-Backbone interact. energy: -0.912 local terms energy: -167.386404 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -29.411 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: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -225.391193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.391193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.391193 (E_RNA) where: Base-Base interactions energy: -87.048 where: short stacking energy: -70.255 Base-Backbone interact. energy: -1.368 local terms energy: -136.975122 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -1.071 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -209.503489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.503489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.503489 (E_RNA) where: Base-Base interactions energy: -90.103 where: short stacking energy: -81.254 Base-Backbone interact. energy: -0.356 local terms energy: -119.044646 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -10.998 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: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -765.441663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.441663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.441663 (E_RNA) where: Base-Base interactions energy: -517.479 where: short stacking energy: -231.042 Base-Backbone interact. energy: -0.865 local terms energy: -247.097151 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -62.506 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -732.943617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.943617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.943617 (E_RNA) where: Base-Base interactions energy: -497.337 where: short stacking energy: -213.869 Base-Backbone interact. energy: -2.724 local terms energy: -232.883439 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -58.420 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -681.092939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.092939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.092939 (E_RNA) where: Base-Base interactions energy: -457.409 where: short stacking energy: -217.735 Base-Backbone interact. energy: -1.867 local terms energy: -221.816661 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -659.926987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.926987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.926987 (E_RNA) where: Base-Base interactions energy: -455.953 where: short stacking energy: -192.186 Base-Backbone interact. energy: -2.194 local terms energy: -201.780008 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.725 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: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -602.778147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.778147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.778147 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -189.498 Base-Backbone interact. energy: 0.298 local terms energy: -198.234897 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -550.003333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.003333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.003333 (E_RNA) where: Base-Base interactions energy: -357.773 where: short stacking energy: -152.949 Base-Backbone interact. energy: 2.328 local terms energy: -194.558355 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -44.259 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -417.345618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.345618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.345618 (E_RNA) where: Base-Base interactions energy: -268.222 where: short stacking energy: -137.335 Base-Backbone interact. energy: 0.534 local terms energy: -149.657692 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -370.124224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.124224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.124224 (E_RNA) where: Base-Base interactions energy: -214.799 where: short stacking energy: -103.324 Base-Backbone interact. energy: 1.596 local terms energy: -156.920749 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -10.414 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: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -211.207112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.207112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.207112 (E_RNA) where: Base-Base interactions energy: -63.602 where: short stacking energy: -61.538 Base-Backbone interact. energy: 0.049 local terms energy: -147.654090 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -5.835 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: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -190.288506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.288506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.288506 (E_RNA) where: Base-Base interactions energy: -60.237 where: short stacking energy: -56.660 Base-Backbone interact. energy: -0.123 local terms energy: -129.928561 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: 2.042 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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -765.050429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.050429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.050429 (E_RNA) where: Base-Base interactions energy: -510.433 where: short stacking energy: -218.046 Base-Backbone interact. energy: -0.509 local terms energy: -254.108195 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -65.620 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -745.907673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.907673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907673 (E_RNA) where: Base-Base interactions energy: -506.783 where: short stacking energy: -234.881 Base-Backbone interact. energy: 1.319 local terms energy: -240.443352 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -692.682084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.682084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.682084 (E_RNA) where: Base-Base interactions energy: -470.142 where: short stacking energy: -213.509 Base-Backbone interact. energy: -0.796 local terms energy: -221.744358 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -57.923 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -660.402196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.402196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.402196 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -221.000 Base-Backbone interact. energy: 0.988 local terms energy: -215.305838 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -600.713637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.713637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.713637 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -192.054 Base-Backbone interact. energy: -0.370 local terms energy: -212.005789 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -546.134070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.134070 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -156.168 Base-Backbone interact. energy: -1.339 local terms energy: -168.737354 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -40.970 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -419.775889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.775889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.775889 (E_RNA) where: Base-Base interactions energy: -243.155 where: short stacking energy: -126.902 Base-Backbone interact. energy: 0.960 local terms energy: -177.580002 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -27.619 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -364.514766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.514766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.514766 (E_RNA) where: Base-Base interactions energy: -202.328 where: short stacking energy: -107.829 Base-Backbone interact. energy: -0.380 local terms energy: -161.806502 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -14.256 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: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -217.076621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.076621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.076621 (E_RNA) where: Base-Base interactions energy: -82.497 where: short stacking energy: -70.003 Base-Backbone interact. energy: -0.047 local terms energy: -134.532424 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -8.589 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: 185 Temperature: 1.350000 Total energy: -207.119666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.119666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.119666 (E_RNA) where: Base-Base interactions energy: -93.366 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.368 local terms energy: -113.385455 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: 7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -760.815283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.815283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.815283 (E_RNA) where: Base-Base interactions energy: -521.649 where: short stacking energy: -240.007 Base-Backbone interact. energy: -0.251 local terms energy: -238.915088 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -60.940 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: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -758.888727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.888727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.888727 (E_RNA) where: Base-Base interactions energy: -523.020 where: short stacking energy: -233.955 Base-Backbone interact. energy: -0.467 local terms energy: -235.401903 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -29.590 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: 186 Temperature: 1.000000 Total energy: -678.083976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.083976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.083976 (E_RNA) where: Base-Base interactions energy: -457.773 where: short stacking energy: -221.592 Base-Backbone interact. energy: -0.103 local terms energy: -220.208191 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -35.482 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -629.229324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.229324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.229324 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -195.929 Base-Backbone interact. energy: 1.413 local terms energy: -219.228051 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -564.732076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.732076 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -188.235 Base-Backbone interact. energy: -0.628 local terms energy: -201.627916 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -535.183542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.183542 (E_RNA) where: Base-Base interactions energy: -353.373 where: short stacking energy: -157.729 Base-Backbone interact. energy: -1.122 local terms energy: -180.689093 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -37.091 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: 186 Temperature: 1.200000 Total energy: -425.494829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.494829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.494829 (E_RNA) where: Base-Base interactions energy: -256.484 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.868 local terms energy: -168.143318 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -27.447 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: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -385.973239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.973239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.973239 (E_RNA) where: Base-Base interactions energy: -237.448 where: short stacking energy: -138.849 Base-Backbone interact. energy: -0.793 local terms energy: -147.732669 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -215.813640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.813640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.813640 (E_RNA) where: Base-Base interactions energy: -70.497 where: short stacking energy: -66.053 Base-Backbone interact. energy: -0.306 local terms energy: -145.010069 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: 3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -213.309761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.309761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.309761 (E_RNA) where: Base-Base interactions energy: -101.380 where: short stacking energy: -84.088 Base-Backbone interact. energy: -0.878 local terms energy: -111.051640 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: 3.940 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -786.465964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.465964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.465964 (E_RNA) where: Base-Base interactions energy: -540.981 where: short stacking energy: -239.556 Base-Backbone interact. energy: -0.253 local terms energy: -245.231848 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -764.977883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.977883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.977883 (E_RNA) where: Base-Base interactions energy: -508.235 where: short stacking energy: -247.101 Base-Backbone interact. energy: -0.101 local terms energy: -256.641353 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -70.853 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: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -695.234555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.234555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.234555 (E_RNA) where: Base-Base interactions energy: -467.825 where: short stacking energy: -212.982 Base-Backbone interact. energy: 2.215 local terms energy: -229.624577 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -57.257 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -638.843675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.843675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.843675 (E_RNA) where: Base-Base interactions energy: -419.207 where: short stacking energy: -198.790 Base-Backbone interact. energy: 0.503 local terms energy: -220.139360 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -591.267782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.267782 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -182.762 Base-Backbone interact. energy: -0.671 local terms energy: -205.627831 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -48.265 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: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -507.718463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.718463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.718463 (E_RNA) where: Base-Base interactions energy: -327.479 where: short stacking energy: -152.470 Base-Backbone interact. energy: -2.498 local terms energy: -177.741953 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -419.185559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.185559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.185559 (E_RNA) where: Base-Base interactions energy: -249.479 where: short stacking energy: -132.819 Base-Backbone interact. energy: -0.836 local terms energy: -168.870830 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -21.879 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -399.550341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.550341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.550341 (E_RNA) where: Base-Base interactions energy: -215.131 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.639 local terms energy: -183.780297 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -24.851 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -227.778772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.778772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.778772 (E_RNA) where: Base-Base interactions energy: -76.783 where: short stacking energy: -68.641 Base-Backbone interact. energy: 3.452 local terms energy: -154.448282 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: 4.478 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -215.168854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.168854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.168854 (E_RNA) where: Base-Base interactions energy: -86.795 where: short stacking energy: -68.211 Base-Backbone interact. energy: -2.143 local terms energy: -126.231453 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: 7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -768.167468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.167468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.167468 (E_RNA) where: Base-Base interactions energy: -523.353 where: short stacking energy: -228.834 Base-Backbone interact. energy: -1.803 local terms energy: -243.010737 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -36.109 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: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -756.955943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.955943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.955943 (E_RNA) where: Base-Base interactions energy: -518.618 where: short stacking energy: -255.615 Base-Backbone interact. energy: -0.334 local terms energy: -238.003849 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -72.748 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -678.194049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.194049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.194049 (E_RNA) where: Base-Base interactions energy: -463.138 where: short stacking energy: -206.832 Base-Backbone interact. energy: -1.121 local terms energy: -213.934391 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -52.398 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: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -644.347011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.347011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.347011 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -193.449 Base-Backbone interact. energy: -0.090 local terms energy: -220.608461 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -51.637 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -613.000387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.000387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.000387 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -191.837 Base-Backbone interact. energy: 0.013 local terms energy: -211.522886 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -51.136 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -516.140155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.140155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.140155 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -157.008 Base-Backbone interact. energy: -2.833 local terms energy: -186.579405 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -36.918 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: 188 Temperature: 1.200000 Total energy: -409.329489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.329489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.329489 (E_RNA) where: Base-Base interactions energy: -234.432 where: short stacking energy: -132.826 Base-Backbone interact. energy: 0.876 local terms energy: -175.773066 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -35.497 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: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -414.770757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.770757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770757 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -124.171 Base-Backbone interact. energy: 0.784 local terms energy: -178.245667 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -15.708 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -221.059705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.059705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.059705 (E_RNA) where: Base-Base interactions energy: -93.777 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.313 local terms energy: -126.969660 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -198.435860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.435860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.435860 (E_RNA) where: Base-Base interactions energy: -68.589 where: short stacking energy: -53.579 Base-Backbone interact. energy: -0.033 local terms energy: -129.813635 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: 6.830 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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -765.175164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.175164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.175164 (E_RNA) where: Base-Base interactions energy: -523.135 where: short stacking energy: -223.987 Base-Backbone interact. energy: -0.934 local terms energy: -241.105704 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -58.318 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -752.533837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.533837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.533837 (E_RNA) where: Base-Base interactions energy: -513.190 where: short stacking energy: -237.009 Base-Backbone interact. energy: -1.119 local terms energy: -238.224185 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -63.724 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -687.951950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.951950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.951950 (E_RNA) where: Base-Base interactions energy: -463.154 where: short stacking energy: -205.478 Base-Backbone interact. energy: -1.276 local terms energy: -223.521907 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -59.738 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -673.120151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.120151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.120151 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -208.574 Base-Backbone interact. energy: -0.164 local terms energy: -228.145841 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -61.828 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: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -601.985118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.985118 (E_RNA) where: Base-Base interactions energy: -389.645 where: short stacking energy: -190.560 Base-Backbone interact. energy: -0.255 local terms energy: -212.084892 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -25.715 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: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -533.744370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.744370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.744370 (E_RNA) where: Base-Base interactions energy: -358.601 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.707 local terms energy: -174.436835 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -30.077 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -441.716208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.716208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.716208 (E_RNA) where: Base-Base interactions energy: -257.001 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.342 local terms energy: -184.372845 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -31.840 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: 189 Temperature: 1.250000 Total energy: -402.064968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.064968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.064968 (E_RNA) where: Base-Base interactions energy: -247.278 where: short stacking energy: -108.654 Base-Backbone interact. energy: 0.616 local terms energy: -155.402739 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -15.203 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -242.417450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.417450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.417450 (E_RNA) where: Base-Base interactions energy: -100.656 where: short stacking energy: -78.165 Base-Backbone interact. energy: -1.877 local terms energy: -139.884534 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -5.219 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: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -219.214846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.214846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.214846 (E_RNA) where: Base-Base interactions energy: -105.591 where: short stacking energy: -61.239 Base-Backbone interact. energy: -3.362 local terms energy: -110.261582 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: 14.792 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -755.824005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.824005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.824005 (E_RNA) where: Base-Base interactions energy: -514.286 where: short stacking energy: -229.410 Base-Backbone interact. energy: -0.562 local terms energy: -240.976557 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -745.768258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.768258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.768258 (E_RNA) where: Base-Base interactions energy: -494.124 where: short stacking energy: -237.873 Base-Backbone interact. energy: -1.263 local terms energy: -250.381281 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -67.420 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -710.533733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.533733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.533733 (E_RNA) where: Base-Base interactions energy: -487.898 where: short stacking energy: -235.026 Base-Backbone interact. energy: -3.515 local terms energy: -219.120573 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -64.206 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -643.246953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.246953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.246953 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -198.433 Base-Backbone interact. energy: 0.355 local terms energy: -214.438127 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -54.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -631.349115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.349115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.349115 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -200.420 Base-Backbone interact. energy: 0.043 local terms energy: -207.281790 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -51.945 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -519.317650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.317650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.317650 (E_RNA) where: Base-Base interactions energy: -339.239 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.446 local terms energy: -179.632111 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -32.356 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -391.671828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.671828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.671828 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -121.773 Base-Backbone interact. energy: -1.006 local terms energy: -165.184278 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -380.719568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.719568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.719568 (E_RNA) where: Base-Base interactions energy: -229.471 where: short stacking energy: -113.561 Base-Backbone interact. energy: -1.159 local terms energy: -150.088624 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -21.928 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: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -216.712961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.712961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.712961 (E_RNA) where: Base-Base interactions energy: -75.802 where: short stacking energy: -58.425 Base-Backbone interact. energy: -1.204 local terms energy: -139.707147 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: 5.194 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: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -204.607652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.607652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.607652 (E_RNA) where: Base-Base interactions energy: -104.836 where: short stacking energy: -61.493 Base-Backbone interact. energy: -1.914 local terms energy: -97.856943 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: 13.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -747.880568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.880568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.880568 (E_RNA) where: Base-Base interactions energy: -514.051 where: short stacking energy: -219.221 Base-Backbone interact. energy: 0.786 local terms energy: -234.616280 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -64.772 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: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -711.025321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.025321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.025321 (E_RNA) where: Base-Base interactions energy: -482.707 where: short stacking energy: -219.178 Base-Backbone interact. energy: -2.019 local terms energy: -226.299597 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -61.069 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: 191 Temperature: 1.000000 Total energy: -734.998462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.998462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.998462 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -238.449 Base-Backbone interact. energy: -0.589 local terms energy: -240.135840 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -68.717 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -626.485379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.485379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.485379 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -197.608 Base-Backbone interact. energy: -1.941 local terms energy: -208.899125 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -31.008 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -574.011831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.011831 (E_RNA) where: Base-Base interactions energy: -356.669 where: short stacking energy: -188.555 Base-Backbone interact. energy: -1.385 local terms energy: -215.957721 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -49.296 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -542.454524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.454524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.454524 (E_RNA) where: Base-Base interactions energy: -347.282 where: short stacking energy: -164.504 Base-Backbone interact. energy: -1.899 local terms energy: -193.274039 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -382.543072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.543072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.543072 (E_RNA) where: Base-Base interactions energy: -225.637 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.643 local terms energy: -156.263695 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -21.447 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: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -396.632257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.632257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.632257 (E_RNA) where: Base-Base interactions energy: -241.586 where: short stacking energy: -133.386 Base-Backbone interact. energy: 1.519 local terms energy: -156.564902 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -25.787 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -227.722932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.722932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.722932 (E_RNA) where: Base-Base interactions energy: -99.725 where: short stacking energy: -84.060 Base-Backbone interact. energy: -2.511 local terms energy: -125.487354 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -216.491922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.491922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.491922 (E_RNA) where: Base-Base interactions energy: -78.203 where: short stacking energy: -66.477 Base-Backbone interact. energy: -0.653 local terms energy: -137.635383 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -3.686 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -780.824776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.824776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.824776 (E_RNA) where: Base-Base interactions energy: -535.639 where: short stacking energy: -235.614 Base-Backbone interact. energy: -2.890 local terms energy: -242.295896 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -65.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -699.563000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.563000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.563000 (E_RNA) where: Base-Base interactions energy: -478.942 where: short stacking energy: -223.643 Base-Backbone interact. energy: -0.544 local terms energy: -220.077554 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -58.708 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: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -755.092073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.092073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.092073 (E_RNA) where: Base-Base interactions energy: -487.215 where: short stacking energy: -237.482 Base-Backbone interact. energy: -0.914 local terms energy: -266.963042 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -77.312 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -655.667684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.667684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.667684 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -202.738 Base-Backbone interact. energy: -1.661 local terms energy: -215.247332 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -57.795 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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -565.165215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165215 (E_RNA) where: Base-Base interactions energy: -365.098 where: short stacking energy: -150.206 Base-Backbone interact. energy: -2.307 local terms energy: -197.760113 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -45.386 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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -524.390623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.390623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.390623 (E_RNA) where: Base-Base interactions energy: -339.732 where: short stacking energy: -158.216 Base-Backbone interact. energy: -1.945 local terms energy: -182.712956 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -409.641165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.641165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.641165 (E_RNA) where: Base-Base interactions energy: -230.334 where: short stacking energy: -129.977 Base-Backbone interact. energy: -0.616 local terms energy: -178.691363 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -371.861288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.861288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.861288 (E_RNA) where: Base-Base interactions energy: -219.828 where: short stacking energy: -102.225 Base-Backbone interact. energy: -1.078 local terms energy: -150.955795 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -222.866403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.866403 (E_RNA) where: Base-Base interactions energy: -102.158 where: short stacking energy: -66.244 Base-Backbone interact. energy: -4.533 local terms energy: -116.175331 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: 1.257 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: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -201.965116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.965116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.965116 (E_RNA) where: Base-Base interactions energy: -73.122 where: short stacking energy: -68.607 Base-Backbone interact. energy: -2.058 local terms energy: -126.785014 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -3.050 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -784.470441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.470441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.470441 (E_RNA) where: Base-Base interactions energy: -548.770 where: short stacking energy: -246.890 Base-Backbone interact. energy: -0.648 local terms energy: -235.052350 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -65.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -754.161037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.161037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.161037 (E_RNA) where: Base-Base interactions energy: -506.805 where: short stacking energy: -232.603 Base-Backbone interact. energy: -0.553 local terms energy: -246.802591 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -68.432 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -673.365259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.365259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.365259 (E_RNA) where: Base-Base interactions energy: -454.279 where: short stacking energy: -206.995 Base-Backbone interact. energy: 0.692 local terms energy: -219.778239 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -646.884167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.884167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.884167 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -223.628 Base-Backbone interact. energy: -0.432 local terms energy: -202.334825 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -57.912 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -578.920924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920924 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -185.245 Base-Backbone interact. energy: -0.590 local terms energy: -194.493997 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -42.048 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: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -532.355562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.355562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.355562 (E_RNA) where: Base-Base interactions energy: -342.120 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.665 local terms energy: -189.570460 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -401.113511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.113511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.113511 (E_RNA) where: Base-Base interactions energy: -230.275 where: short stacking energy: -127.597 Base-Backbone interact. energy: -0.293 local terms energy: -170.545391 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -24.811 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -387.954439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.954439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.954439 (E_RNA) where: Base-Base interactions energy: -233.767 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.682 local terms energy: -153.505369 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -28.506 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -204.734672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.734672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.734672 (E_RNA) where: Base-Base interactions energy: -78.490 where: short stacking energy: -64.504 Base-Backbone interact. energy: -0.538 local terms energy: -125.706128 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: 0.189 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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -217.540529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.540529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.540529 (E_RNA) where: Base-Base interactions energy: -81.569 where: short stacking energy: -53.457 Base-Backbone interact. energy: 0.088 local terms energy: -136.058771 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: 1.806 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -760.518204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.518204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.518204 (E_RNA) where: Base-Base interactions energy: -516.632 where: short stacking energy: -250.411 Base-Backbone interact. energy: -2.214 local terms energy: -241.672742 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -61.280 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -770.122290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.122290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.122290 (E_RNA) where: Base-Base interactions energy: -530.443 where: short stacking energy: -245.155 Base-Backbone interact. energy: -2.490 local terms energy: -237.189204 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -65.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -648.858190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.858190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.858190 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -207.725 Base-Backbone interact. energy: 0.312 local terms energy: -211.896065 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -47.305 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -655.694111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.694111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.694111 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -203.699 Base-Backbone interact. energy: -0.976 local terms energy: -217.946458 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -62.142 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -590.447172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447172 (E_RNA) where: Base-Base interactions energy: -389.656 where: short stacking energy: -180.671 Base-Backbone interact. energy: -1.512 local terms energy: -199.279530 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -41.263 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -597.385925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.385925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385925 (E_RNA) where: Base-Base interactions energy: -391.514 where: short stacking energy: -190.055 Base-Backbone interact. energy: -0.657 local terms energy: -205.215174 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.401 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -404.909568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.909568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.909568 (E_RNA) where: Base-Base interactions energy: -220.209 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.076 local terms energy: -184.624120 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -29.587 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: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -380.366521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.366521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.366521 (E_RNA) where: Base-Base interactions energy: -209.629 where: short stacking energy: -113.601 Base-Backbone interact. energy: 2.626 local terms energy: -173.363489 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -229.980134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.980134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.980134 (E_RNA) where: Base-Base interactions energy: -93.428 where: short stacking energy: -61.630 Base-Backbone interact. energy: -1.338 local terms energy: -135.214514 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: 0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -190.253020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.253020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.253020 (E_RNA) where: Base-Base interactions energy: -60.125 where: short stacking energy: -48.487 Base-Backbone interact. energy: -0.408 local terms energy: -129.719842 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: 10.067 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -762.320343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.320343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.320343 (E_RNA) where: Base-Base interactions energy: -511.561 where: short stacking energy: -243.551 Base-Backbone interact. energy: -0.757 local terms energy: -250.002690 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -763.216139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.216139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.216139 (E_RNA) where: Base-Base interactions energy: -525.052 where: short stacking energy: -234.361 Base-Backbone interact. energy: -2.086 local terms energy: -236.077924 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -658.959633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.959633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.959633 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -198.731 Base-Backbone interact. energy: -0.725 local terms energy: -213.186081 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -54.156 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -595.986362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.986362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986362 (E_RNA) where: Base-Base interactions energy: -384.835 where: short stacking energy: -180.168 Base-Backbone interact. energy: -0.427 local terms energy: -210.724721 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -650.177704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.177704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.177704 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -201.861 Base-Backbone interact. energy: -0.893 local terms energy: -214.085334 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -590.510644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510644 (E_RNA) where: Base-Base interactions energy: -388.478 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.308 local terms energy: -201.725335 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -430.717653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.717653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.717653 (E_RNA) where: Base-Base interactions energy: -255.572 where: short stacking energy: -146.473 Base-Backbone interact. energy: -1.076 local terms energy: -174.069882 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -38.461 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: 195 Temperature: 1.250000 Total energy: -380.032643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.032643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.032643 (E_RNA) where: Base-Base interactions energy: -223.978 where: short stacking energy: -95.204 Base-Backbone interact. energy: 0.921 local terms energy: -156.975122 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -269.575319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.575319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.575319 (E_RNA) where: Base-Base interactions energy: -127.381 where: short stacking energy: -89.180 Base-Backbone interact. energy: -1.841 local terms energy: -140.353969 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -8.733 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: 195 Temperature: 1.350000 Total energy: -198.022018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.022018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.022018 (E_RNA) where: Base-Base interactions energy: -88.467 where: short stacking energy: -71.740 Base-Backbone interact. energy: -0.090 local terms energy: -109.464955 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.680 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -747.913607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.913607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.913607 (E_RNA) where: Base-Base interactions energy: -491.916 where: short stacking energy: -228.789 Base-Backbone interact. energy: -1.712 local terms energy: -254.285200 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -65.658 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -762.619793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.619793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.619793 (E_RNA) where: Base-Base interactions energy: -526.385 where: short stacking energy: -255.912 Base-Backbone interact. energy: -1.278 local terms energy: -234.956431 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -69.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -691.329408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.329408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.329408 (E_RNA) where: Base-Base interactions energy: -466.714 where: short stacking energy: -213.348 Base-Backbone interact. energy: -0.682 local terms energy: -223.934160 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -58.494 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: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -638.705279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.705279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.705279 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -184.399 Base-Backbone interact. energy: -0.064 local terms energy: -206.959497 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -612.049048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.049048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049048 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -193.990 Base-Backbone interact. energy: 0.561 local terms energy: -202.010348 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -56.939 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -546.191971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191971 (E_RNA) where: Base-Base interactions energy: -341.312 where: short stacking energy: -171.103 Base-Backbone interact. energy: 0.641 local terms energy: -205.520833 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -402.703913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.703913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.703913 (E_RNA) where: Base-Base interactions energy: -244.177 where: short stacking energy: -125.251 Base-Backbone interact. energy: -2.242 local terms energy: -156.285407 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -357.673174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.673174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.673174 (E_RNA) where: Base-Base interactions energy: -199.225 where: short stacking energy: -100.166 Base-Backbone interact. energy: -1.461 local terms energy: -156.986988 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -13.081 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -275.551490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.551490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.551490 (E_RNA) where: Base-Base interactions energy: -118.833 where: short stacking energy: -77.953 Base-Backbone interact. energy: -2.261 local terms energy: -154.457664 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -16.633 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: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -211.060205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.060205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060205 (E_RNA) where: Base-Base interactions energy: -70.139 where: short stacking energy: -57.413 Base-Backbone interact. energy: -0.765 local terms energy: -140.156249 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -1.242 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: 197 Temperature: 0.900000 Total energy: -756.405118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.405118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.405118 (E_RNA) where: Base-Base interactions energy: -500.657 where: short stacking energy: -243.945 Base-Backbone interact. energy: -1.378 local terms energy: -254.369656 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -70.377 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -772.932296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.932296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.932296 (E_RNA) where: Base-Base interactions energy: -523.992 where: short stacking energy: -238.301 Base-Backbone interact. energy: -1.103 local terms energy: -247.837557 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -72.165 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: 197 Temperature: 1.000000 Total energy: -660.798619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.798619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.798619 (E_RNA) where: Base-Base interactions energy: -449.252 where: short stacking energy: -208.604 Base-Backbone interact. energy: -0.457 local terms energy: -211.089991 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -599.060872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.060872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060872 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -171.929 Base-Backbone interact. energy: 1.031 local terms energy: -198.967279 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -28.690 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -594.003353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003353 (E_RNA) where: Base-Base interactions energy: -378.408 where: short stacking energy: -195.501 Base-Backbone interact. energy: 0.658 local terms energy: -216.253015 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -33.928 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: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -593.636104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.636104 (E_RNA) where: Base-Base interactions energy: -396.089 where: short stacking energy: -187.946 Base-Backbone interact. energy: -1.353 local terms energy: -196.194231 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -399.235555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.235555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.235555 (E_RNA) where: Base-Base interactions energy: -245.880 where: short stacking energy: -147.702 Base-Backbone interact. energy: 1.704 local terms energy: -155.059645 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -305.761770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.761770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.761770 (E_RNA) where: Base-Base interactions energy: -158.102 where: short stacking energy: -86.469 Base-Backbone interact. energy: -0.457 local terms energy: -147.203156 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -337.784221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.784221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.784221 (E_RNA) where: Base-Base interactions energy: -181.326 where: short stacking energy: -102.908 Base-Backbone interact. energy: -1.398 local terms energy: -155.060430 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -11.066 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: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -221.476740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.476740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.476740 (E_RNA) where: Base-Base interactions energy: -86.626 where: short stacking energy: -66.408 Base-Backbone interact. energy: 0.548 local terms energy: -135.398538 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: 6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -777.306889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.306889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.306889 (E_RNA) where: Base-Base interactions energy: -538.734 where: short stacking energy: -245.843 Base-Backbone interact. energy: -1.167 local terms energy: -237.405623 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -742.031827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.031827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.031827 (E_RNA) where: Base-Base interactions energy: -500.991 where: short stacking energy: -247.596 Base-Backbone interact. energy: -0.022 local terms energy: -241.018058 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -69.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -685.239534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.239534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.239534 (E_RNA) where: Base-Base interactions energy: -462.758 where: short stacking energy: -221.356 Base-Backbone interact. energy: -0.191 local terms energy: -222.290473 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -56.846 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: 198 Temperature: 1.050000 Total energy: -605.987481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.987481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987481 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -198.992 Base-Backbone interact. energy: 1.206 local terms energy: -212.122143 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -46.972 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: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -609.582475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.582475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.582475 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -176.760 Base-Backbone interact. energy: 0.133 local terms energy: -209.804436 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -48.040 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -571.176901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.176901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176901 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -174.445 Base-Backbone interact. energy: 1.141 local terms energy: -204.423412 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -46.683 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -404.800983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.800983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.800983 (E_RNA) where: Base-Base interactions energy: -229.809 where: short stacking energy: -132.083 Base-Backbone interact. energy: -0.703 local terms energy: -174.289137 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -26.005 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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -304.393704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.393704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.393704 (E_RNA) where: Base-Base interactions energy: -142.133 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.697 local terms energy: -161.563787 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -10.244 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -338.602565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.602565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.602565 (E_RNA) where: Base-Base interactions energy: -192.555 where: short stacking energy: -103.107 Base-Backbone interact. energy: 2.878 local terms energy: -148.925348 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -4.153 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: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -217.156605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.156605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.156605 (E_RNA) where: Base-Base interactions energy: -89.525 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.429 local terms energy: -127.202129 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -776.024676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.024676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.024676 (E_RNA) where: Base-Base interactions energy: -529.339 where: short stacking energy: -250.072 Base-Backbone interact. energy: 0.571 local terms energy: -247.256751 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -68.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -767.413370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.413370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.413370 (E_RNA) where: Base-Base interactions energy: -500.121 where: short stacking energy: -232.358 Base-Backbone interact. energy: -0.475 local terms energy: -266.816958 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -71.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -689.771984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.771984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.771984 (E_RNA) where: Base-Base interactions energy: -455.135 where: short stacking energy: -211.367 Base-Backbone interact. energy: -0.142 local terms energy: -234.494876 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -611.329562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.329562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.329562 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -199.877 Base-Backbone interact. energy: 1.914 local terms energy: -203.048281 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -58.344 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: 199 Temperature: 1.100000 Total energy: -626.304689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.304689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.304689 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -207.151 Base-Backbone interact. energy: -0.108 local terms energy: -212.154380 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -56.983 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -552.968072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.968072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.968072 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -156.796 Base-Backbone interact. energy: -2.849 local terms energy: -175.510565 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -419.284194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.284194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.284194 (E_RNA) where: Base-Base interactions energy: -243.148 where: short stacking energy: -138.201 Base-Backbone interact. energy: -0.114 local terms energy: -176.021921 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -24.571 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -347.517793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.517793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.517793 (E_RNA) where: Base-Base interactions energy: -196.318 where: short stacking energy: -109.619 Base-Backbone interact. energy: -0.322 local terms energy: -150.878300 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -13.725 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -277.006317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.006317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.006317 (E_RNA) where: Base-Base interactions energy: -131.477 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.728 local terms energy: -144.800808 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -3.171 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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -203.935947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.935947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.935947 (E_RNA) where: Base-Base interactions energy: -78.358 where: short stacking energy: -66.889 Base-Backbone interact. energy: -1.837 local terms energy: -123.740424 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: 2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -774.580001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.580001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.580001 (E_RNA) where: Base-Base interactions energy: -527.834 where: short stacking energy: -242.899 Base-Backbone interact. energy: -1.294 local terms energy: -245.451994 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -73.886 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -750.717106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.717106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.717106 (E_RNA) where: Base-Base interactions energy: -498.338 where: short stacking energy: -233.933 Base-Backbone interact. energy: -1.210 local terms energy: -251.169462 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -33.710 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -702.172810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.172810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.172810 (E_RNA) where: Base-Base interactions energy: -471.482 where: short stacking energy: -215.234 Base-Backbone interact. energy: -0.472 local terms energy: -230.219776 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -57.447 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: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -604.215037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.215037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215037 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -196.679 Base-Backbone interact. energy: -0.501 local terms energy: -204.857791 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -49.560 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -642.702861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.702861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.702861 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -213.118 Base-Backbone interact. energy: 0.271 local terms energy: -219.403185 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -57.556 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -554.228812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.228812 (E_RNA) where: Base-Base interactions energy: -363.016 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.582 local terms energy: -190.630242 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -41.221 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: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -408.530078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.530078 (E_RNA) where: Base-Base interactions energy: -228.335 where: short stacking energy: -129.320 Base-Backbone interact. energy: 0.705 local terms energy: -180.900402 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -321.102629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.102629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.102629 (E_RNA) where: Base-Base interactions energy: -166.506 where: short stacking energy: -101.201 Base-Backbone interact. energy: 0.852 local terms energy: -155.448326 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -11.256 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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -279.442784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.442784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.442784 (E_RNA) where: Base-Base interactions energy: -153.246 where: short stacking energy: -99.674 Base-Backbone interact. energy: 0.267 local terms energy: -126.464261 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -194.077984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.077984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.077984 (E_RNA) where: Base-Base interactions energy: -71.001 where: short stacking energy: -58.029 Base-Backbone interact. energy: 0.093 local terms energy: -123.169944 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -773.412373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.412373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.412373 (E_RNA) where: Base-Base interactions energy: -523.299 where: short stacking energy: -243.123 Base-Backbone interact. energy: -0.619 local terms energy: -249.494200 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -65.901 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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -739.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.752355 (E_RNA) where: Base-Base interactions energy: -498.760 where: short stacking energy: -225.178 Base-Backbone interact. energy: -0.140 local terms energy: -240.852676 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -66.604 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -665.285464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.285464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.285464 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -226.799 Base-Backbone interact. energy: -0.530 local terms energy: -223.413481 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -633.019308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.019308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.019308 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -190.280 Base-Backbone interact. energy: 2.025 local terms energy: -224.553444 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -29.396 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -618.562675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.562675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.562675 (E_RNA) where: Base-Base interactions energy: -408.791 where: short stacking energy: -184.310 Base-Backbone interact. energy: -0.449 local terms energy: -209.322957 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -45.714 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: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -577.545882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545882 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -182.415 Base-Backbone interact. energy: -1.695 local terms energy: -175.488579 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -365.390833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.390833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.390833 (E_RNA) where: Base-Base interactions energy: -205.814 where: short stacking energy: -102.415 Base-Backbone interact. energy: -0.739 local terms energy: -158.837393 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -346.579024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.579024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.579024 (E_RNA) where: Base-Base interactions energy: -185.092 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.549 local terms energy: -160.937981 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -24.325 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: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -280.769447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.769447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.769447 (E_RNA) where: Base-Base interactions energy: -142.371 where: short stacking energy: -85.620 Base-Backbone interact. energy: -1.784 local terms energy: -136.614858 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -196.634234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.634234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.634234 (E_RNA) where: Base-Base interactions energy: -69.592 where: short stacking energy: -52.923 Base-Backbone interact. energy: -1.314 local terms energy: -125.728816 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: 10.563 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: 202 Temperature: 0.900000 Total energy: -762.619125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.619125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.619125 (E_RNA) where: Base-Base interactions energy: -511.279 where: short stacking energy: -241.435 Base-Backbone interact. energy: -0.938 local terms energy: -250.401428 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -69.926 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -761.572553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.572553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.572553 (E_RNA) where: Base-Base interactions energy: -516.258 where: short stacking energy: -235.623 Base-Backbone interact. energy: -0.586 local terms energy: -244.728349 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -66.302 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: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -684.210868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.210868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.210868 (E_RNA) where: Base-Base interactions energy: -457.381 where: short stacking energy: -230.398 Base-Backbone interact. energy: 0.160 local terms energy: -226.989649 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -60.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -629.678322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.678322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.678322 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -200.268 Base-Backbone interact. energy: 0.616 local terms energy: -213.999907 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -54.979 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -620.523740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.523740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.523740 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -186.170 Base-Backbone interact. energy: -0.545 local terms energy: -189.175478 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.081 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -542.060689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.060689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.060689 (E_RNA) where: Base-Base interactions energy: -357.892 where: short stacking energy: -172.529 Base-Backbone interact. energy: -1.965 local terms energy: -182.203406 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -381.680421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.680421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.680421 (E_RNA) where: Base-Base interactions energy: -216.615 where: short stacking energy: -127.225 Base-Backbone interact. energy: 0.100 local terms energy: -165.164897 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -19.324 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -367.808043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.808043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.808043 (E_RNA) where: Base-Base interactions energy: -203.782 where: short stacking energy: -112.003 Base-Backbone interact. energy: -1.261 local terms energy: -162.764651 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -19.093 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -254.210390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.210390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.210390 (E_RNA) where: Base-Base interactions energy: -110.858 where: short stacking energy: -74.897 Base-Backbone interact. energy: -0.015 local terms energy: -143.337654 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -183.590837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.590837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.590837 (E_RNA) where: Base-Base interactions energy: -66.758 where: short stacking energy: -57.554 Base-Backbone interact. energy: -0.702 local terms energy: -116.130407 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: 5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -766.643957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.643957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.643957 (E_RNA) where: Base-Base interactions energy: -518.180 where: short stacking energy: -243.262 Base-Backbone interact. energy: -0.406 local terms energy: -248.058054 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -76.848 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: 203 Temperature: 0.950000 Total energy: -754.386956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.386956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.386956 (E_RNA) where: Base-Base interactions energy: -519.568 where: short stacking energy: -232.005 Base-Backbone interact. energy: -1.131 local terms energy: -233.688087 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -62.633 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -658.058097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.058097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.058097 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -211.790 Base-Backbone interact. energy: 1.030 local terms energy: -211.884875 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -52.570 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -647.721050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.721050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.721050 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -192.264 Base-Backbone interact. energy: -1.367 local terms energy: -210.636546 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -598.579347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.579347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.579347 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -172.961 Base-Backbone interact. energy: -1.233 local terms energy: -187.714246 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -47.995 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -508.954805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.954805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.954805 (E_RNA) where: Base-Base interactions energy: -320.024 where: short stacking energy: -153.624 Base-Backbone interact. energy: -1.797 local terms energy: -187.134021 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -36.533 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -437.442646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.442646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.442646 (E_RNA) where: Base-Base interactions energy: -271.270 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.790 local terms energy: -165.383049 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -35.944 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: 203 Temperature: 1.250000 Total energy: -391.116304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.116304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.116304 (E_RNA) where: Base-Base interactions energy: -250.060 where: short stacking energy: -131.074 Base-Backbone interact. energy: 1.199 local terms energy: -142.255549 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -0.598 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -266.251496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.251496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.251496 (E_RNA) where: Base-Base interactions energy: -120.922 where: short stacking energy: -75.267 Base-Backbone interact. energy: -0.260 local terms energy: -145.069928 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -236.995837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.995837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.995837 (E_RNA) where: Base-Base interactions energy: -82.998 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.445 local terms energy: -153.553532 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -768.439175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.439175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.439175 (E_RNA) where: Base-Base interactions energy: -542.101 where: short stacking energy: -232.694 Base-Backbone interact. energy: -1.805 local terms energy: -224.533540 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -67.608 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: 204 Temperature: 0.950000 Total energy: -757.116803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.116803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.116803 (E_RNA) where: Base-Base interactions energy: -500.428 where: short stacking energy: -251.410 Base-Backbone interact. energy: -0.477 local terms energy: -256.212426 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -724.205808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.205808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.205808 (E_RNA) where: Base-Base interactions energy: -482.616 where: short stacking energy: -215.413 Base-Backbone interact. energy: -1.405 local terms energy: -240.184627 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -65.014 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -643.792324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.792324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.792324 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -203.726 Base-Backbone interact. energy: 0.037 local terms energy: -214.322917 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -51.838 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -595.407822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.407822 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.993 local terms energy: -207.824402 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -44.372 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -500.995932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.995932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.995932 (E_RNA) where: Base-Base interactions energy: -293.315 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.759 local terms energy: -206.922457 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -433.745715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.745715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.745715 (E_RNA) where: Base-Base interactions energy: -253.275 where: short stacking energy: -140.712 Base-Backbone interact. energy: -0.223 local terms energy: -180.248235 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -34.751 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -382.610431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.610431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.610431 (E_RNA) where: Base-Base interactions energy: -218.040 where: short stacking energy: -125.920 Base-Backbone interact. energy: -0.534 local terms energy: -164.037033 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -23.747 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -295.371875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.371875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.371875 (E_RNA) where: Base-Base interactions energy: -145.978 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.463 local terms energy: -148.930622 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -221.430000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.430000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.430000 (E_RNA) where: Base-Base interactions energy: -93.581 where: short stacking energy: -86.371 Base-Backbone interact. energy: -1.843 local terms energy: -126.006607 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -6.372 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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -781.468793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.468793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.468793 (E_RNA) where: Base-Base interactions energy: -537.254 where: short stacking energy: -240.215 Base-Backbone interact. energy: -1.206 local terms energy: -243.008530 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -734.216985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.216985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.216985 (E_RNA) where: Base-Base interactions energy: -500.081 where: short stacking energy: -241.536 Base-Backbone interact. energy: -0.818 local terms energy: -233.318876 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -63.544 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -709.664353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.664353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.664353 (E_RNA) where: Base-Base interactions energy: -470.722 where: short stacking energy: -225.467 Base-Backbone interact. energy: -1.424 local terms energy: -237.517623 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -663.515706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.515706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.515706 (E_RNA) where: Base-Base interactions energy: -448.002 where: short stacking energy: -206.567 Base-Backbone interact. energy: 0.598 local terms energy: -216.111379 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -53.762 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -609.516621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.516621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.516621 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -202.340 Base-Backbone interact. energy: 0.227 local terms energy: -198.794287 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -56.516 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -486.385727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.385727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.385727 (E_RNA) where: Base-Base interactions energy: -305.598 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.861 local terms energy: -179.927118 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -422.613133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.613133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.613133 (E_RNA) where: Base-Base interactions energy: -236.181 where: short stacking energy: -126.334 Base-Backbone interact. energy: 0.757 local terms energy: -187.188652 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -23.775 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: 205 Temperature: 1.250000 Total energy: -333.390367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.390367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.390367 (E_RNA) where: Base-Base interactions energy: -180.052 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.160 local terms energy: -153.178503 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -14.466 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -293.007879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.007879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.007879 (E_RNA) where: Base-Base interactions energy: -166.287 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.838 local terms energy: -125.883457 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -205.335327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.335327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.335327 (E_RNA) where: Base-Base interactions energy: -80.322 where: short stacking energy: -54.491 Base-Backbone interact. energy: 0.635 local terms energy: -125.648379 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: 9.925 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -758.239193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.239193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.239193 (E_RNA) where: Base-Base interactions energy: -509.293 where: short stacking energy: -220.387 Base-Backbone interact. energy: -1.217 local terms energy: -247.728945 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -70.180 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: 206 Temperature: 0.950000 Total energy: -766.846957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.846957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.846957 (E_RNA) where: Base-Base interactions energy: -520.883 where: short stacking energy: -247.109 Base-Backbone interact. energy: -1.465 local terms energy: -244.499337 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -30.352 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: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -693.308795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.308795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.308795 (E_RNA) where: Base-Base interactions energy: -450.508 where: short stacking energy: -212.436 Base-Backbone interact. energy: -1.086 local terms energy: -241.714811 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -55.502 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -663.871605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.871605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.871605 (E_RNA) where: Base-Base interactions energy: -455.285 where: short stacking energy: -210.563 Base-Backbone interact. energy: -0.761 local terms energy: -207.825664 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -55.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -623.273656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.273656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.273656 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -201.774 Base-Backbone interact. energy: -0.198 local terms energy: -212.093560 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -55.195 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: 206 Temperature: 1.150000 Total energy: -496.602162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.602162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.602162 (E_RNA) where: Base-Base interactions energy: -317.756 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.868 local terms energy: -177.978227 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -37.232 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: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -405.362413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.362413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.362413 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -124.887 Base-Backbone interact. energy: -1.125 local terms energy: -172.393776 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -33.909 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: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -366.249683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.249683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.249683 (E_RNA) where: Base-Base interactions energy: -205.709 where: short stacking energy: -110.342 Base-Backbone interact. energy: -0.621 local terms energy: -159.919724 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -24.547 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -311.127322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.127322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.127322 (E_RNA) where: Base-Base interactions energy: -159.096 where: short stacking energy: -101.653 Base-Backbone interact. energy: -0.987 local terms energy: -151.044817 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -198.112708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.112708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.112708 (E_RNA) where: Base-Base interactions energy: -72.124 where: short stacking energy: -63.257 Base-Backbone interact. energy: -1.017 local terms energy: -124.972315 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: 4.592 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: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -749.116720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.116720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.116720 (E_RNA) where: Base-Base interactions energy: -498.227 where: short stacking energy: -222.291 Base-Backbone interact. energy: -0.791 local terms energy: -250.097947 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -741.331229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.331229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.331229 (E_RNA) where: Base-Base interactions energy: -505.297 where: short stacking energy: -223.209 Base-Backbone interact. energy: -1.757 local terms energy: -234.277165 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -705.766534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.766534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.766534 (E_RNA) where: Base-Base interactions energy: -457.390 where: short stacking energy: -220.262 Base-Backbone interact. energy: -0.066 local terms energy: -248.310680 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -67.690 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -635.889196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.889196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.889196 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -192.526 Base-Backbone interact. energy: -0.757 local terms energy: -215.445282 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -55.136 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -647.333763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.333763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.333763 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -196.883 Base-Backbone interact. energy: -1.665 local terms energy: -209.031391 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -512.565746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.565746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.565746 (E_RNA) where: Base-Base interactions energy: -320.056 where: short stacking energy: -163.182 Base-Backbone interact. energy: -1.588 local terms energy: -190.922280 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -40.277 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -408.617724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.617724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.617724 (E_RNA) where: Base-Base interactions energy: -241.136 where: short stacking energy: -135.124 Base-Backbone interact. energy: 0.368 local terms energy: -167.849665 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -23.717 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -385.090500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.090500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.090500 (E_RNA) where: Base-Base interactions energy: -224.924 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.092 local terms energy: -160.073903 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -28.724 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -309.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.489865 (E_RNA) where: Base-Base interactions energy: -170.999 where: short stacking energy: -112.265 Base-Backbone interact. energy: 0.325 local terms energy: -138.815584 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -10.161 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: 207 Temperature: 1.350000 Total energy: -197.395996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.395996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.395996 (E_RNA) where: Base-Base interactions energy: -69.543 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.381 local terms energy: -127.472495 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -2.565 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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -789.819737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.819737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.819737 (E_RNA) where: Base-Base interactions energy: -541.088 where: short stacking energy: -247.607 Base-Backbone interact. energy: 2.165 local terms energy: -250.896165 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -73.270 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -753.301744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.301744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.301744 (E_RNA) where: Base-Base interactions energy: -522.760 where: short stacking energy: -238.820 Base-Backbone interact. energy: 1.153 local terms energy: -231.694849 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -72.338 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: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -701.201956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.201956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.201956 (E_RNA) where: Base-Base interactions energy: -465.911 where: short stacking energy: -215.551 Base-Backbone interact. energy: -0.888 local terms energy: -234.402903 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -67.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -638.855878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.855878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.855878 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -204.031 Base-Backbone interact. energy: -1.112 local terms energy: -209.481410 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -622.545001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.545001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.545001 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -194.140 Base-Backbone interact. energy: -0.317 local terms energy: -209.942345 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -58.228 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -521.978374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.978374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.978374 (E_RNA) where: Base-Base interactions energy: -323.747 where: short stacking energy: -166.493 Base-Backbone interact. energy: -1.404 local terms energy: -196.827631 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -39.316 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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -410.892867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.892867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.892867 (E_RNA) where: Base-Base interactions energy: -239.446 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.214 local terms energy: -171.233247 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -29.500 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -389.796386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.796386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.796386 (E_RNA) where: Base-Base interactions energy: -221.167 where: short stacking energy: -120.224 Base-Backbone interact. energy: -1.963 local terms energy: -166.666199 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -29.710 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -308.990652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.990652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.990652 (E_RNA) where: Base-Base interactions energy: -178.673 where: short stacking energy: -101.292 Base-Backbone interact. energy: 0.970 local terms energy: -131.287350 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -237.764800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.764800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.764800 (E_RNA) where: Base-Base interactions energy: -104.686 where: short stacking energy: -79.622 Base-Backbone interact. energy: -0.229 local terms energy: -132.850286 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -9.201 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -789.384168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.384168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.384168 (E_RNA) where: Base-Base interactions energy: -547.556 where: short stacking energy: -249.960 Base-Backbone interact. energy: -1.582 local terms energy: -240.246993 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -73.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -713.184652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.184652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.184652 (E_RNA) where: Base-Base interactions energy: -480.110 where: short stacking energy: -235.565 Base-Backbone interact. energy: -1.322 local terms energy: -231.752666 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -745.227275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.227275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.227275 (E_RNA) where: Base-Base interactions energy: -492.956 where: short stacking energy: -228.113 Base-Backbone interact. energy: -1.304 local terms energy: -250.967503 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -657.167192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.167192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.167192 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -191.001 Base-Backbone interact. energy: -1.074 local terms energy: -218.838779 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -53.028 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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -639.429881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.429881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.429881 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -201.810 Base-Backbone interact. energy: -0.020 local terms energy: -214.797500 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -53.292 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -527.596816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.596816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.596816 (E_RNA) where: Base-Base interactions energy: -340.669 where: short stacking energy: -158.803 Base-Backbone interact. energy: -2.418 local terms energy: -184.509475 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -417.582394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.582394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.582394 (E_RNA) where: Base-Base interactions energy: -242.197 where: short stacking energy: -136.170 Base-Backbone interact. energy: -1.211 local terms energy: -174.174417 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -32.671 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -340.721035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.721035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.721035 (E_RNA) where: Base-Base interactions energy: -196.966 where: short stacking energy: -95.826 Base-Backbone interact. energy: 5.241 local terms energy: -148.996501 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -5.540 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -312.206267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.206267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.206267 (E_RNA) where: Base-Base interactions energy: -167.297 where: short stacking energy: -96.172 Base-Backbone interact. energy: -0.960 local terms energy: -143.949542 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -5.353 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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -200.508423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.508423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.508423 (E_RNA) where: Base-Base interactions energy: -76.441 where: short stacking energy: -55.298 Base-Backbone interact. energy: -0.597 local terms energy: -123.470515 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -777.456412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.456412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.456412 (E_RNA) where: Base-Base interactions energy: -538.893 where: short stacking energy: -237.235 Base-Backbone interact. energy: -1.015 local terms energy: -237.547903 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -710.732488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.732488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.732488 (E_RNA) where: Base-Base interactions energy: -476.223 where: short stacking energy: -226.999 Base-Backbone interact. energy: -1.759 local terms energy: -232.750524 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -728.730991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.730991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.730991 (E_RNA) where: Base-Base interactions energy: -504.399 where: short stacking energy: -240.701 Base-Backbone interact. energy: -1.067 local terms energy: -223.265437 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -67.489 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: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -639.573113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.573113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.573113 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -196.140 Base-Backbone interact. energy: -1.673 local terms energy: -227.010184 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -60.136 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: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -645.329450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.329450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.329450 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -201.149 Base-Backbone interact. energy: 1.655 local terms energy: -217.360731 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -57.505 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: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -502.059095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.059095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.059095 (E_RNA) where: Base-Base interactions energy: -306.085 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.758 local terms energy: -195.215182 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -41.249 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: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -414.521038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.521038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.521038 (E_RNA) where: Base-Base interactions energy: -245.014 where: short stacking energy: -141.013 Base-Backbone interact. energy: -0.386 local terms energy: -169.120694 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -330.198493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.198493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.198493 (E_RNA) where: Base-Base interactions energy: -172.641 where: short stacking energy: -95.489 Base-Backbone interact. energy: -0.109 local terms energy: -157.448098 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -14.893 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: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -227.171151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.171151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.171151 (E_RNA) where: Base-Base interactions energy: -84.482 where: short stacking energy: -83.912 Base-Backbone interact. energy: -2.019 local terms energy: -140.670588 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -8.663 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: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -295.385300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.385300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.385300 (E_RNA) where: Base-Base interactions energy: -155.401 where: short stacking energy: -92.554 Base-Backbone interact. energy: 0.071 local terms energy: -140.055829 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -791.694020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.694020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.694020 (E_RNA) where: Base-Base interactions energy: -544.645 where: short stacking energy: -251.212 Base-Backbone interact. energy: -4.731 local terms energy: -242.318416 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -67.902 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -747.580241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.580241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.580241 (E_RNA) where: Base-Base interactions energy: -503.631 where: short stacking energy: -234.920 Base-Backbone interact. energy: -0.472 local terms energy: -243.477686 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -68.393 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -695.384040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.384040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.384040 (E_RNA) where: Base-Base interactions energy: -463.126 where: short stacking energy: -213.050 Base-Backbone interact. energy: -0.275 local terms energy: -231.983767 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -658.911680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.911680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.911680 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -210.386 Base-Backbone interact. energy: -0.460 local terms energy: -221.815272 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -63.545 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -651.122894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.122894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.122894 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -203.890 Base-Backbone interact. energy: -2.136 local terms energy: -211.607620 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -52.575 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -482.827052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.827052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.827052 (E_RNA) where: Base-Base interactions energy: -269.967 where: short stacking energy: -141.122 Base-Backbone interact. energy: -4.453 local terms energy: -208.407021 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -42.969 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -385.995639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.995639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.995639 (E_RNA) where: Base-Base interactions energy: -206.840 where: short stacking energy: -100.991 Base-Backbone interact. energy: -2.354 local terms energy: -176.801332 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -35.139 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -338.953095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.953095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.953095 (E_RNA) where: Base-Base interactions energy: -188.209 where: short stacking energy: -100.953 Base-Backbone interact. energy: 0.558 local terms energy: -151.302307 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -12.346 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: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -206.418126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.418126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.418126 (E_RNA) where: Base-Base interactions energy: -76.954 where: short stacking energy: -73.069 Base-Backbone interact. energy: -1.018 local terms energy: -128.446057 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -2.070 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: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -313.451561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.451561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.451561 (E_RNA) where: Base-Base interactions energy: -157.581 where: short stacking energy: -97.473 Base-Backbone interact. energy: 0.060 local terms energy: -155.931192 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -8.830 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -774.632141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.632141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.632141 (E_RNA) where: Base-Base interactions energy: -533.963 where: short stacking energy: -248.824 Base-Backbone interact. energy: -0.727 local terms energy: -239.941836 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -67.835 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -735.691670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.691670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.691670 (E_RNA) where: Base-Base interactions energy: -504.396 where: short stacking energy: -225.205 Base-Backbone interact. energy: -0.681 local terms energy: -230.614397 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -67.669 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -708.116136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.116136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.116136 (E_RNA) where: Base-Base interactions energy: -487.548 where: short stacking energy: -209.673 Base-Backbone interact. energy: -1.473 local terms energy: -219.094887 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -643.395122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.395122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.395122 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -203.023 Base-Backbone interact. energy: -0.743 local terms energy: -219.851367 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -660.671348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.671348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.671348 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -200.916 Base-Backbone interact. energy: -1.558 local terms energy: -218.682385 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -495.283033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.283033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.283033 (E_RNA) where: Base-Base interactions energy: -321.629 where: short stacking energy: -141.289 Base-Backbone interact. energy: -1.705 local terms energy: -171.949029 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -391.131193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.131193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.131193 (E_RNA) where: Base-Base interactions energy: -238.480 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.481 local terms energy: -152.170591 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -30.018 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -373.447384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.447384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.447384 (E_RNA) where: Base-Base interactions energy: -214.626 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.846 local terms energy: -157.975238 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -19.938 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -313.509432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.509432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.509432 (E_RNA) where: Base-Base interactions energy: -169.122 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.161 local terms energy: -144.226185 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -12.077 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: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -197.917552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.917552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.917552 (E_RNA) where: Base-Base interactions energy: -65.788 where: short stacking energy: -52.872 Base-Backbone interact. energy: -1.921 local terms energy: -130.208050 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: 6.121 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: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -771.611171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.611171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.611171 (E_RNA) where: Base-Base interactions energy: -526.893 where: short stacking energy: -248.232 Base-Backbone interact. energy: -1.238 local terms energy: -243.480465 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -68.301 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -731.360756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.360756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.360756 (E_RNA) where: Base-Base interactions energy: -495.773 where: short stacking energy: -235.854 Base-Backbone interact. energy: -0.801 local terms energy: -234.786697 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -66.130 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -692.341682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.341682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.341682 (E_RNA) where: Base-Base interactions energy: -467.977 where: short stacking energy: -205.254 Base-Backbone interact. energy: -0.372 local terms energy: -223.992501 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -670.263597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.263597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.263597 (E_RNA) where: Base-Base interactions energy: -451.284 where: short stacking energy: -216.586 Base-Backbone interact. energy: -0.038 local terms energy: -218.942234 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -602.090409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.090409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.090409 (E_RNA) where: Base-Base interactions energy: -389.596 where: short stacking energy: -197.707 Base-Backbone interact. energy: -0.804 local terms energy: -211.690332 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -49.097 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -493.687036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.687036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.687036 (E_RNA) where: Base-Base interactions energy: -307.777 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.591 local terms energy: -185.318598 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -390.256884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.256884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.256884 (E_RNA) where: Base-Base interactions energy: -218.953 where: short stacking energy: -118.935 Base-Backbone interact. energy: -0.378 local terms energy: -170.925039 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -334.751726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.751726 (E_RNA) where: Base-Base interactions energy: -183.254 where: short stacking energy: -114.701 Base-Backbone interact. energy: 2.918 local terms energy: -154.415451 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -19.990 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -367.251661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.251661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.251661 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.097 local terms energy: -161.919432 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -207.026836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.026836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.026836 (E_RNA) where: Base-Base interactions energy: -82.655 where: short stacking energy: -57.040 Base-Backbone interact. energy: -0.906 local terms energy: -123.465949 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: 7.014 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: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -780.613837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.613837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.613837 (E_RNA) where: Base-Base interactions energy: -528.810 where: short stacking energy: -239.170 Base-Backbone interact. energy: 0.223 local terms energy: -252.027268 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -68.389 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -741.232908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.232908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.232908 (E_RNA) where: Base-Base interactions energy: -501.429 where: short stacking energy: -238.600 Base-Backbone interact. energy: 0.228 local terms energy: -240.031951 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -34.760 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -695.639044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.639044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.639044 (E_RNA) where: Base-Base interactions energy: -466.551 where: short stacking energy: -216.713 Base-Backbone interact. energy: -0.683 local terms energy: -228.405143 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -671.732850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.732850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.732850 (E_RNA) where: Base-Base interactions energy: -453.846 where: short stacking energy: -205.409 Base-Backbone interact. energy: -1.035 local terms energy: -216.852115 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -589.000556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.000556 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -188.315 Base-Backbone interact. energy: 2.092 local terms energy: -211.994417 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -474.009310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.009310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.009310 (E_RNA) where: Base-Base interactions energy: -288.131 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.280 local terms energy: -185.598203 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -405.856204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.856204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.856204 (E_RNA) where: Base-Base interactions energy: -234.577 where: short stacking energy: -139.783 Base-Backbone interact. energy: 0.546 local terms energy: -171.824759 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -28.460 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: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -310.809358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.809358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.809358 (E_RNA) where: Base-Base interactions energy: -166.469 where: short stacking energy: -105.294 Base-Backbone interact. energy: 0.164 local terms energy: -144.503986 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -375.392340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.392340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.392340 (E_RNA) where: Base-Base interactions energy: -223.346 where: short stacking energy: -116.183 Base-Backbone interact. energy: -0.318 local terms energy: -151.728201 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -264.016257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.016257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.016257 (E_RNA) where: Base-Base interactions energy: -131.671 where: short stacking energy: -81.256 Base-Backbone interact. energy: -0.745 local terms energy: -131.600005 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -779.378254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.378254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.378254 (E_RNA) where: Base-Base interactions energy: -536.738 where: short stacking energy: -235.281 Base-Backbone interact. energy: -1.751 local terms energy: -240.889633 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -68.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -758.078371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.078371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.078371 (E_RNA) where: Base-Base interactions energy: -512.907 where: short stacking energy: -244.741 Base-Backbone interact. energy: -0.252 local terms energy: -244.919455 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -72.405 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -689.268598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.268598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.268598 (E_RNA) where: Base-Base interactions energy: -470.844 where: short stacking energy: -200.279 Base-Backbone interact. energy: -0.841 local terms energy: -217.583676 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -639.591977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.591977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.591977 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -206.546 Base-Backbone interact. energy: -0.969 local terms energy: -210.342281 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -50.585 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -603.518543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.518543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.518543 (E_RNA) where: Base-Base interactions energy: -398.643 where: short stacking energy: -189.828 Base-Backbone interact. energy: -1.290 local terms energy: -203.586248 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -53.631 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -455.946550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.946550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.946550 (E_RNA) where: Base-Base interactions energy: -278.756 where: short stacking energy: -136.024 Base-Backbone interact. energy: -2.557 local terms energy: -174.633267 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -392.872557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.872557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.872557 (E_RNA) where: Base-Base interactions energy: -226.998 where: short stacking energy: -145.283 Base-Backbone interact. energy: 2.365 local terms energy: -168.239015 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -365.745975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.745975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.745975 (E_RNA) where: Base-Base interactions energy: -220.396 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.453 local terms energy: -144.896742 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -310.098787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.098787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.098787 (E_RNA) where: Base-Base interactions energy: -175.450 where: short stacking energy: -101.379 Base-Backbone interact. energy: -0.813 local terms energy: -133.835667 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -242.519559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.519559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.519559 (E_RNA) where: Base-Base interactions energy: -97.547 where: short stacking energy: -61.620 Base-Backbone interact. energy: 0.480 local terms energy: -145.452196 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -759.666193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.666193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.666193 (E_RNA) where: Base-Base interactions energy: -521.366 where: short stacking energy: -231.377 Base-Backbone interact. energy: -1.348 local terms energy: -236.952243 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -747.658679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.658679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.658679 (E_RNA) where: Base-Base interactions energy: -495.590 where: short stacking energy: -223.989 Base-Backbone interact. energy: -0.496 local terms energy: -251.572472 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -658.441487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.441487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.441487 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -212.555 Base-Backbone interact. energy: -0.178 local terms energy: -214.468286 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -56.629 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: 216 Temperature: 1.050000 Total energy: -662.705066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.705066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.705066 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -206.420 Base-Backbone interact. energy: -0.454 local terms energy: -223.750633 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -33.714 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -616.358341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.358341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.358341 (E_RNA) where: Base-Base interactions energy: -397.158 where: short stacking energy: -184.788 Base-Backbone interact. energy: 0.383 local terms energy: -219.584275 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -438.214347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.214347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.214347 (E_RNA) where: Base-Base interactions energy: -260.447 where: short stacking energy: -142.742 Base-Backbone interact. energy: -1.561 local terms energy: -176.206197 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -28.056 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: 216 Temperature: 1.200000 Total energy: -391.588591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.588591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.588591 (E_RNA) where: Base-Base interactions energy: -219.113 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.607 local terms energy: -171.869188 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -22.467 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: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -412.673478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.673478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.673478 (E_RNA) where: Base-Base interactions energy: -239.826 where: short stacking energy: -126.412 Base-Backbone interact. energy: -0.710 local terms energy: -172.136863 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -28.002 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: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -310.512185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.512185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.512185 (E_RNA) where: Base-Base interactions energy: -169.356 where: short stacking energy: -98.799 Base-Backbone interact. energy: -1.225 local terms energy: -139.931018 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -4.715 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: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -204.648494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.648494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.648494 (E_RNA) where: Base-Base interactions energy: -86.504 where: short stacking energy: -72.619 Base-Backbone interact. energy: -1.106 local terms energy: -117.037887 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: 4.768 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -768.787725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.787725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.787725 (E_RNA) where: Base-Base interactions energy: -526.675 where: short stacking energy: -256.284 Base-Backbone interact. energy: -0.320 local terms energy: -241.792327 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -70.229 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -750.517463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.517463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.517463 (E_RNA) where: Base-Base interactions energy: -511.375 where: short stacking energy: -247.848 Base-Backbone interact. energy: -1.286 local terms energy: -237.856331 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -657.823648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.823648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.823648 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -222.198 Base-Backbone interact. energy: -1.056 local terms energy: -218.928983 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -25.573 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: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -654.044262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.044262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.044262 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -207.243 Base-Backbone interact. energy: -0.739 local terms energy: -219.554842 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -59.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -625.069508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.069508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.069508 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -186.809 Base-Backbone interact. energy: 1.801 local terms energy: -207.960829 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -452.950844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.950844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.950844 (E_RNA) where: Base-Base interactions energy: -264.102 where: short stacking energy: -134.325 Base-Backbone interact. energy: -0.625 local terms energy: -188.223784 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -410.625883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.625883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.625883 (E_RNA) where: Base-Base interactions energy: -238.718 where: short stacking energy: -129.870 Base-Backbone interact. energy: -1.452 local terms energy: -170.455805 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -27.992 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: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -412.779846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.779846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.779846 (E_RNA) where: Base-Base interactions energy: -242.075 where: short stacking energy: -116.625 Base-Backbone interact. energy: -1.209 local terms energy: -169.495859 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -325.462859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.462859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.462859 (E_RNA) where: Base-Base interactions energy: -174.271 where: short stacking energy: -105.479 Base-Backbone interact. energy: 5.175 local terms energy: -156.366519 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -13.813 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: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -219.015255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.015255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.015255 (E_RNA) where: Base-Base interactions energy: -109.359 where: short stacking energy: -84.813 Base-Backbone interact. energy: -0.955 local terms energy: -108.700468 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -785.675143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.675143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.675143 (E_RNA) where: Base-Base interactions energy: -544.660 where: short stacking energy: -247.606 Base-Backbone interact. energy: -1.340 local terms energy: -239.674451 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -733.606977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.606977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.606977 (E_RNA) where: Base-Base interactions energy: -485.961 where: short stacking energy: -219.171 Base-Backbone interact. energy: -0.012 local terms energy: -247.633448 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -667.201312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.201312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.201312 (E_RNA) where: Base-Base interactions energy: -444.185 where: short stacking energy: -200.742 Base-Backbone interact. energy: -0.507 local terms energy: -222.509392 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -655.851873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.851873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.851873 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -209.242 Base-Backbone interact. energy: -1.190 local terms energy: -218.830739 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -641.251131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.251131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.251131 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -201.330 Base-Backbone interact. energy: 0.326 local terms energy: -214.442035 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -28.750 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -456.505755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.505755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.505755 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -138.892 Base-Backbone interact. energy: -1.275 local terms energy: -190.956166 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -28.447 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -418.267563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.267563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.267563 (E_RNA) where: Base-Base interactions energy: -245.410 where: short stacking energy: -119.638 Base-Backbone interact. energy: 1.125 local terms energy: -173.981617 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -22.804 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -414.012377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.012377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.012377 (E_RNA) where: Base-Base interactions energy: -239.801 where: short stacking energy: -132.628 Base-Backbone interact. energy: -1.288 local terms energy: -172.923164 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -18.226 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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -312.420452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.420452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.420452 (E_RNA) where: Base-Base interactions energy: -174.584 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.554 local terms energy: -137.282122 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -214.337766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.337766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.337766 (E_RNA) where: Base-Base interactions energy: -78.080 where: short stacking energy: -66.294 Base-Backbone interact. energy: 0.530 local terms energy: -136.787976 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -23.686 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -776.486887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.486887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.486887 (E_RNA) where: Base-Base interactions energy: -538.860 where: short stacking energy: -233.409 Base-Backbone interact. energy: -1.191 local terms energy: -236.436481 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -34.238 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: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -730.403980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.403980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.403980 (E_RNA) where: Base-Base interactions energy: -491.248 where: short stacking energy: -220.600 Base-Backbone interact. energy: -3.029 local terms energy: -236.126732 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -66.453 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -667.367457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.367457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.367457 (E_RNA) where: Base-Base interactions energy: -454.886 where: short stacking energy: -188.471 Base-Backbone interact. energy: -1.392 local terms energy: -211.090432 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -47.312 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -679.026876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.026876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.026876 (E_RNA) where: Base-Base interactions energy: -472.480 where: short stacking energy: -216.357 Base-Backbone interact. energy: -1.136 local terms energy: -205.411330 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -607.188686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.188686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188686 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -186.763 Base-Backbone interact. energy: -0.026 local terms energy: -221.863661 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -53.659 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: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -464.540751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.540751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.540751 (E_RNA) where: Base-Base interactions energy: -283.563 where: short stacking energy: -133.740 Base-Backbone interact. energy: 6.973 local terms energy: -187.950416 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -29.618 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: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -361.319023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.319023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.319023 (E_RNA) where: Base-Base interactions energy: -206.559 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.342 local terms energy: -154.417417 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -15.845 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -391.696399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.696399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.696399 (E_RNA) where: Base-Base interactions energy: -225.084 where: short stacking energy: -123.222 Base-Backbone interact. energy: -0.576 local terms energy: -166.036390 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -329.284860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.284860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.284860 (E_RNA) where: Base-Base interactions energy: -187.158 where: short stacking energy: -111.335 Base-Backbone interact. energy: -0.709 local terms energy: -141.418198 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -15.883 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: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -192.261557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.261557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.261557 (E_RNA) where: Base-Base interactions energy: -72.422 where: short stacking energy: -49.877 Base-Backbone interact. energy: -0.997 local terms energy: -118.842663 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: 11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -777.760947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.760947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.760947 (E_RNA) where: Base-Base interactions energy: -532.998 where: short stacking energy: -244.080 Base-Backbone interact. energy: -0.034 local terms energy: -244.729068 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -719.225521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.225521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.225521 (E_RNA) where: Base-Base interactions energy: -477.529 where: short stacking energy: -223.909 Base-Backbone interact. energy: -2.304 local terms energy: -239.393002 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -694.638565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.638565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.638565 (E_RNA) where: Base-Base interactions energy: -468.344 where: short stacking energy: -211.261 Base-Backbone interact. energy: -1.122 local terms energy: -225.172771 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -60.256 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -633.660503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.660503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.660503 (E_RNA) where: Base-Base interactions energy: -420.618 where: short stacking energy: -188.527 Base-Backbone interact. energy: -1.304 local terms energy: -211.738624 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -50.351 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -601.866726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.866726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.866726 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -207.654 Base-Backbone interact. energy: -0.177 local terms energy: -188.950584 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -497.382811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.382811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.382811 (E_RNA) where: Base-Base interactions energy: -306.715 where: short stacking energy: -136.661 Base-Backbone interact. energy: 0.436 local terms energy: -191.104469 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -34.931 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: 220 Temperature: 1.200000 Total energy: -452.071399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.071399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.071399 (E_RNA) where: Base-Base interactions energy: -280.934 where: short stacking energy: -158.771 Base-Backbone interact. energy: -2.008 local terms energy: -169.129367 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -35.363 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -387.557699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.557699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.557699 (E_RNA) where: Base-Base interactions energy: -227.812 where: short stacking energy: -146.775 Base-Backbone interact. energy: 0.524 local terms energy: -160.269384 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -348.672568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.672568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.672568 (E_RNA) where: Base-Base interactions energy: -216.517 where: short stacking energy: -106.623 Base-Backbone interact. energy: 2.241 local terms energy: -134.396383 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -203.665620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.665620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.665620 (E_RNA) where: Base-Base interactions energy: -80.481 where: short stacking energy: -63.938 Base-Backbone interact. energy: -0.347 local terms energy: -122.837607 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -780.065231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.065231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.065231 (E_RNA) where: Base-Base interactions energy: -533.154 where: short stacking energy: -236.695 Base-Backbone interact. energy: -1.476 local terms energy: -245.435382 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -65.605 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -730.735914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.735914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.735914 (E_RNA) where: Base-Base interactions energy: -494.779 where: short stacking energy: -222.361 Base-Backbone interact. energy: -1.256 local terms energy: -234.700609 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -64.974 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -698.738233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.738233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.738233 (E_RNA) where: Base-Base interactions energy: -472.065 where: short stacking energy: -239.518 Base-Backbone interact. energy: -0.664 local terms energy: -226.009244 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -65.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -642.579973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.579973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.579973 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -199.285 Base-Backbone interact. energy: 1.024 local terms energy: -208.381772 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -53.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -593.185301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.185301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.185301 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -191.931 Base-Backbone interact. energy: 1.694 local terms energy: -209.761482 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -502.650225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.650225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.650225 (E_RNA) where: Base-Base interactions energy: -326.495 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.459 local terms energy: -175.695666 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -39.953 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: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -442.231422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.231422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.231422 (E_RNA) where: Base-Base interactions energy: -269.139 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.530 local terms energy: -172.561789 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -32.275 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: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -369.286339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.286339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.286339 (E_RNA) where: Base-Base interactions energy: -228.206 where: short stacking energy: -125.225 Base-Backbone interact. energy: -1.377 local terms energy: -139.703509 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -329.149564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.149564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.149564 (E_RNA) where: Base-Base interactions energy: -186.441 where: short stacking energy: -93.406 Base-Backbone interact. energy: -1.315 local terms energy: -141.394151 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -211.124081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.124081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.124081 (E_RNA) where: Base-Base interactions energy: -71.300 where: short stacking energy: -67.542 Base-Backbone interact. energy: -0.153 local terms energy: -139.670818 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: 1.796 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: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -797.099043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.099043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.099043 (E_RNA) where: Base-Base interactions energy: -551.668 where: short stacking energy: -246.647 Base-Backbone interact. energy: -0.660 local terms energy: -244.771091 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -730.804424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.804424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.804424 (E_RNA) where: Base-Base interactions energy: -499.480 where: short stacking energy: -222.102 Base-Backbone interact. energy: -0.553 local terms energy: -230.771403 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -66.078 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: 222 Temperature: 1.000000 Total energy: -701.871427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.871427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.871427 (E_RNA) where: Base-Base interactions energy: -456.141 where: short stacking energy: -210.849 Base-Backbone interact. energy: -1.045 local terms energy: -244.685388 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -63.233 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -628.489488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.489488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.489488 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -196.989 Base-Backbone interact. energy: -3.591 local terms energy: -205.710662 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -569.879058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879058 (E_RNA) where: Base-Base interactions energy: -340.754 where: short stacking energy: -185.951 Base-Backbone interact. energy: -0.128 local terms energy: -228.997418 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -504.493839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.493839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.493839 (E_RNA) where: Base-Base interactions energy: -323.135 where: short stacking energy: -152.076 Base-Backbone interact. energy: -1.499 local terms energy: -179.859412 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -31.714 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: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -438.636386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.636386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.636386 (E_RNA) where: Base-Base interactions energy: -265.032 where: short stacking energy: -150.823 Base-Backbone interact. energy: 0.109 local terms energy: -173.712629 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -24.854 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: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -412.494868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.494868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.494868 (E_RNA) where: Base-Base interactions energy: -256.343 where: short stacking energy: -138.856 Base-Backbone interact. energy: -0.327 local terms energy: -155.824865 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -26.129 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: 222 Temperature: 1.300000 Total energy: -360.997406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.997406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.997406 (E_RNA) where: Base-Base interactions energy: -204.556 where: short stacking energy: -112.928 Base-Backbone interact. energy: -0.106 local terms energy: -156.335830 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -20.351 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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -220.172656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.172656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.172656 (E_RNA) where: Base-Base interactions energy: -100.112 where: short stacking energy: -95.983 Base-Backbone interact. energy: -0.360 local terms energy: -119.700704 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -0.190 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: 223 Temperature: 0.900000 Total energy: -771.953050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.953050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.953050 (E_RNA) where: Base-Base interactions energy: -529.848 where: short stacking energy: -235.227 Base-Backbone interact. energy: -1.189 local terms energy: -240.915951 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -63.675 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -738.267762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.267762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.267762 (E_RNA) where: Base-Base interactions energy: -499.241 where: short stacking energy: -226.068 Base-Backbone interact. energy: -0.597 local terms energy: -238.429652 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -66.241 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -686.006212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.006212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.006212 (E_RNA) where: Base-Base interactions energy: -465.023 where: short stacking energy: -208.191 Base-Backbone interact. energy: -1.132 local terms energy: -219.851071 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -61.196 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -635.311448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.311448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.311448 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -201.921 Base-Backbone interact. energy: -1.298 local terms energy: -213.805478 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -55.154 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -558.963103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.963103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.963103 (E_RNA) where: Base-Base interactions energy: -369.429 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.594 local terms energy: -188.940137 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -44.288 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: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -552.983659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.983659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.983659 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -171.598 Base-Backbone interact. energy: -1.032 local terms energy: -195.897152 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -420.094996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.094996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.094996 (E_RNA) where: Base-Base interactions energy: -265.170 where: short stacking energy: -151.174 Base-Backbone interact. energy: -1.235 local terms energy: -153.689234 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: 1.307 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -405.381106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.381106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.381106 (E_RNA) where: Base-Base interactions energy: -223.689 where: short stacking energy: -118.878 Base-Backbone interact. energy: -1.113 local terms energy: -180.579238 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -354.468400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.468400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.468400 (E_RNA) where: Base-Base interactions energy: -205.289 where: short stacking energy: -85.629 Base-Backbone interact. energy: 1.705 local terms energy: -150.884417 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -210.523943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.523943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.523943 (E_RNA) where: Base-Base interactions energy: -88.567 where: short stacking energy: -70.547 Base-Backbone interact. energy: -3.574 local terms energy: -118.382694 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -782.596483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.596483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.596483 (E_RNA) where: Base-Base interactions energy: -535.231 where: short stacking energy: -238.009 Base-Backbone interact. energy: 0.938 local terms energy: -248.303227 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -69.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -732.125239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.125239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.125239 (E_RNA) where: Base-Base interactions energy: -486.253 where: short stacking energy: -237.200 Base-Backbone interact. energy: -2.667 local terms energy: -243.204726 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -73.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -677.396428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.396428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.396428 (E_RNA) where: Base-Base interactions energy: -461.359 where: short stacking energy: -209.409 Base-Backbone interact. energy: -0.714 local terms energy: -215.322935 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -59.812 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: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -676.089470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.089470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.089470 (E_RNA) where: Base-Base interactions energy: -459.103 where: short stacking energy: -214.917 Base-Backbone interact. energy: -0.650 local terms energy: -216.336166 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -61.993 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -584.476136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.476136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476136 (E_RNA) where: Base-Base interactions energy: -393.294 where: short stacking energy: -192.828 Base-Backbone interact. energy: 0.994 local terms energy: -192.175770 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -53.007 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -497.478589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.478589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.478589 (E_RNA) where: Base-Base interactions energy: -324.183 where: short stacking energy: -155.184 Base-Backbone interact. energy: -1.853 local terms energy: -171.442504 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -417.258861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.258861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.258861 (E_RNA) where: Base-Base interactions energy: -255.796 where: short stacking energy: -136.012 Base-Backbone interact. energy: 1.572 local terms energy: -163.035577 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -20.747 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -411.003364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.003364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.003364 (E_RNA) where: Base-Base interactions energy: -246.706 where: short stacking energy: -140.897 Base-Backbone interact. energy: -1.250 local terms energy: -163.048096 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -33.899 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -367.025376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.025376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.025376 (E_RNA) where: Base-Base interactions energy: -209.260 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.594 local terms energy: -157.171423 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -20.661 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: 224 Temperature: 1.350000 Total energy: -201.991135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.991135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.991135 (E_RNA) where: Base-Base interactions energy: -77.583 where: short stacking energy: -74.429 Base-Backbone interact. energy: -1.407 local terms energy: -123.000634 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -2.768 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -778.180017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.180017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.180017 (E_RNA) where: Base-Base interactions energy: -534.032 where: short stacking energy: -241.340 Base-Backbone interact. energy: -1.364 local terms energy: -242.783814 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -64.542 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: 225 Temperature: 0.950000 Total energy: -732.346253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.346253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.346253 (E_RNA) where: Base-Base interactions energy: -495.288 where: short stacking energy: -230.590 Base-Backbone interact. energy: -0.827 local terms energy: -236.231077 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -648.730671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.730671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.730671 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -201.925 Base-Backbone interact. energy: -1.677 local terms energy: -222.528355 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -657.878901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.878901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.878901 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -212.627 Base-Backbone interact. energy: -1.587 local terms energy: -213.144334 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -62.528 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -542.560019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.560019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.560019 (E_RNA) where: Base-Base interactions energy: -330.554 where: short stacking energy: -166.131 Base-Backbone interact. energy: -1.018 local terms energy: -210.988386 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -46.258 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -556.682918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.682918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.682918 (E_RNA) where: Base-Base interactions energy: -359.127 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.611 local terms energy: -196.944757 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -34.348 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -417.226704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.226704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.226704 (E_RNA) where: Base-Base interactions energy: -233.459 where: short stacking energy: -136.476 Base-Backbone interact. energy: -0.472 local terms energy: -183.295721 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -360.204817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.204817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.204817 (E_RNA) where: Base-Base interactions energy: -215.089 where: short stacking energy: -119.838 Base-Backbone interact. energy: 0.396 local terms energy: -145.511556 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -26.015 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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -344.274521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.274521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.274521 (E_RNA) where: Base-Base interactions energy: -201.928 where: short stacking energy: -109.275 Base-Backbone interact. energy: -0.589 local terms energy: -141.757869 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -15.334 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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -230.553027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.553027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.553027 (E_RNA) where: Base-Base interactions energy: -126.463 where: short stacking energy: -76.367 Base-Backbone interact. energy: 2.145 local terms energy: -106.235170 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: 2.936 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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -776.302152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.302152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.302152 (E_RNA) where: Base-Base interactions energy: -515.505 where: short stacking energy: -234.249 Base-Backbone interact. energy: -3.560 local terms energy: -257.236292 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -750.665396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.665396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.665396 (E_RNA) where: Base-Base interactions energy: -509.192 where: short stacking energy: -230.759 Base-Backbone interact. energy: -0.701 local terms energy: -240.772192 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -69.118 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -676.527724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.527724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.527724 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -203.884 Base-Backbone interact. energy: -0.608 local terms energy: -234.288445 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -36.727 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -629.083785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.083785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.083785 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -206.829 Base-Backbone interact. energy: -0.651 local terms energy: -196.443046 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -570.880205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.880205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880205 (E_RNA) where: Base-Base interactions energy: -358.185 where: short stacking energy: -165.414 Base-Backbone interact. energy: -3.014 local terms energy: -209.680993 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -528.098708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.098708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098708 (E_RNA) where: Base-Base interactions energy: -336.537 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.307 local terms energy: -191.254635 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -392.530393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.530393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.530393 (E_RNA) where: Base-Base interactions energy: -231.963 where: short stacking energy: -111.763 Base-Backbone interact. energy: 0.624 local terms energy: -161.192266 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -21.897 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -393.509247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.509247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.509247 (E_RNA) where: Base-Base interactions energy: -235.735 where: short stacking energy: -104.588 Base-Backbone interact. energy: 3.750 local terms energy: -161.524624 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -14.273 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -364.398749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.398749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.398749 (E_RNA) where: Base-Base interactions energy: -202.258 where: short stacking energy: -117.737 Base-Backbone interact. energy: 0.598 local terms energy: -162.738872 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -18.240 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: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -217.623973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.623973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.623973 (E_RNA) where: Base-Base interactions energy: -81.065 where: short stacking energy: -79.337 Base-Backbone interact. energy: -2.922 local terms energy: -133.637054 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -0.793 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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -794.679976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.679976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.679976 (E_RNA) where: Base-Base interactions energy: -548.812 where: short stacking energy: -251.133 Base-Backbone interact. energy: -0.696 local terms energy: -245.172208 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -71.600 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: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -747.197690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.197690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.197690 (E_RNA) where: Base-Base interactions energy: -508.683 where: short stacking energy: -230.443 Base-Backbone interact. energy: -1.011 local terms energy: -237.502748 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -64.288 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: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -685.920271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.920271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.920271 (E_RNA) where: Base-Base interactions energy: -457.683 where: short stacking energy: -227.785 Base-Backbone interact. energy: 0.162 local terms energy: -228.399442 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -60.842 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: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -641.124512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.124512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.124512 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -189.593 Base-Backbone interact. energy: 0.112 local terms energy: -216.067421 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -52.375 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -564.295524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.295524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295524 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -181.256 Base-Backbone interact. energy: -1.192 local terms energy: -189.400518 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -549.364144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.364144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.364144 (E_RNA) where: Base-Base interactions energy: -342.975 where: short stacking energy: -185.634 Base-Backbone interact. energy: -0.181 local terms energy: -206.207482 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -48.520 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -393.908208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.908208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.908208 (E_RNA) where: Base-Base interactions energy: -229.519 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.825 local terms energy: -163.563826 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -15.090 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: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -390.254455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.254455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.254455 (E_RNA) where: Base-Base interactions energy: -232.834 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.355 local terms energy: -157.065621 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -17.611 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: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -428.110072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.110072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.110072 (E_RNA) where: Base-Base interactions energy: -268.193 where: short stacking energy: -137.613 Base-Backbone interact. energy: -1.446 local terms energy: -158.470735 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -22.751 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: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -212.226610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.226610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.226610 (E_RNA) where: Base-Base interactions energy: -69.561 where: short stacking energy: -57.235 Base-Backbone interact. energy: -1.252 local terms energy: -141.413288 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: 0.478 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -784.326345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.326345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.326345 (E_RNA) where: Base-Base interactions energy: -545.270 where: short stacking energy: -252.394 Base-Backbone interact. energy: -0.654 local terms energy: -238.402890 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -68.295 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: 228 Temperature: 0.950000 Total energy: -728.946076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.946076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.946076 (E_RNA) where: Base-Base interactions energy: -493.382 where: short stacking energy: -220.946 Base-Backbone interact. energy: -1.239 local terms energy: -234.324704 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -65.097 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -679.954865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.954865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.954865 (E_RNA) where: Base-Base interactions energy: -444.244 where: short stacking energy: -211.611 Base-Backbone interact. energy: -0.829 local terms energy: -234.882048 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -638.585253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.585253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.585253 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -187.936 Base-Backbone interact. energy: -1.139 local terms energy: -206.000261 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -58.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -582.205071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.205071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.205071 (E_RNA) where: Base-Base interactions energy: -398.708 where: short stacking energy: -180.622 Base-Backbone interact. energy: -1.019 local terms energy: -182.477618 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -39.073 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -555.344825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.344825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.344825 (E_RNA) where: Base-Base interactions energy: -361.073 where: short stacking energy: -182.828 Base-Backbone interact. energy: -0.493 local terms energy: -193.778325 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -431.485498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.485498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.485498 (E_RNA) where: Base-Base interactions energy: -250.969 where: short stacking energy: -139.860 Base-Backbone interact. energy: -0.366 local terms energy: -180.150701 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -403.837648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.837648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.837648 (E_RNA) where: Base-Base interactions energy: -257.996 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.139 local terms energy: -145.703021 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -20.221 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -389.940665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.940665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.940665 (E_RNA) where: Base-Base interactions energy: -226.018 where: short stacking energy: -113.888 Base-Backbone interact. energy: -0.508 local terms energy: -163.414228 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -18.927 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: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -266.414403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.414403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.414403 (E_RNA) where: Base-Base interactions energy: -144.846 where: short stacking energy: -86.007 Base-Backbone interact. energy: 0.123 local terms energy: -121.691527 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: 2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -784.945279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.945279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.945279 (E_RNA) where: Base-Base interactions energy: -536.153 where: short stacking energy: -246.265 Base-Backbone interact. energy: 1.321 local terms energy: -250.113664 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -67.236 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -717.099116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.099116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.099116 (E_RNA) where: Base-Base interactions energy: -482.558 where: short stacking energy: -229.879 Base-Backbone interact. energy: 1.844 local terms energy: -236.385336 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -56.401 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: 229 Temperature: 1.000000 Total energy: -730.078648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.078648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.078648 (E_RNA) where: Base-Base interactions energy: -489.554 where: short stacking energy: -226.163 Base-Backbone interact. energy: -0.415 local terms energy: -240.109500 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -70.853 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: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -631.635876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.635876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.635876 (E_RNA) where: Base-Base interactions energy: -405.983 where: short stacking energy: -196.151 Base-Backbone interact. energy: -0.950 local terms energy: -224.703059 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -58.672 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: 229 Temperature: 1.100000 Total energy: -567.442622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442622 (E_RNA) where: Base-Base interactions energy: -366.972 where: short stacking energy: -163.614 Base-Backbone interact. energy: -2.515 local terms energy: -197.955685 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -43.596 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: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -546.946758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.946758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.946758 (E_RNA) where: Base-Base interactions energy: -353.384 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.298 local terms energy: -193.264968 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -399.182461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.182461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.182461 (E_RNA) where: Base-Base interactions energy: -237.329 where: short stacking energy: -128.955 Base-Backbone interact. energy: -0.919 local terms energy: -160.934166 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -17.314 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -387.654514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.654514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.654514 (E_RNA) where: Base-Base interactions energy: -237.097 where: short stacking energy: -121.401 Base-Backbone interact. energy: 0.202 local terms energy: -150.759586 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -22.571 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: 229 Temperature: 1.300000 Total energy: -365.464643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.464643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.464643 (E_RNA) where: Base-Base interactions energy: -211.317 where: short stacking energy: -103.591 Base-Backbone interact. energy: 0.330 local terms energy: -154.477359 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -293.824121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.824121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.824121 (E_RNA) where: Base-Base interactions energy: -168.994 where: short stacking energy: -81.484 Base-Backbone interact. energy: -0.865 local terms energy: -123.965680 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -790.940535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.940535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.940535 (E_RNA) where: Base-Base interactions energy: -549.180 where: short stacking energy: -245.526 Base-Backbone interact. energy: -1.635 local terms energy: -240.124931 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -703.374198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.374198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.374198 (E_RNA) where: Base-Base interactions energy: -469.523 where: short stacking energy: -244.114 Base-Backbone interact. energy: -0.676 local terms energy: -233.174683 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -61.408 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -720.644390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.644390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.644390 (E_RNA) where: Base-Base interactions energy: -486.047 where: short stacking energy: -225.295 Base-Backbone interact. energy: -0.609 local terms energy: -233.988626 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -68.617 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -627.324973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.324973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.324973 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -196.870 Base-Backbone interact. energy: -0.721 local terms energy: -205.684165 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -619.154693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.154693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.154693 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.543 local terms energy: -223.032781 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -561.046767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.046767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046767 (E_RNA) where: Base-Base interactions energy: -363.444 where: short stacking energy: -173.586 Base-Backbone interact. energy: -1.875 local terms energy: -195.728116 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -447.544514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.544514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.544514 (E_RNA) where: Base-Base interactions energy: -266.119 where: short stacking energy: -132.308 Base-Backbone interact. energy: -2.434 local terms energy: -178.991918 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -26.111 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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -369.375732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.375732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.375732 (E_RNA) where: Base-Base interactions energy: -216.896 where: short stacking energy: -106.322 Base-Backbone interact. energy: -1.746 local terms energy: -150.733758 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -23.147 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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -366.741443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.741443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.741443 (E_RNA) where: Base-Base interactions energy: -216.104 where: short stacking energy: -106.444 Base-Backbone interact. energy: 2.042 local terms energy: -152.678667 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -22.688 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -273.069026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.069026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.069026 (E_RNA) where: Base-Base interactions energy: -135.907 where: short stacking energy: -87.469 Base-Backbone interact. energy: -2.026 local terms energy: -135.135300 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.769 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -801.346433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.346433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.346433 (E_RNA) where: Base-Base interactions energy: -552.296 where: short stacking energy: -250.813 Base-Backbone interact. energy: -2.966 local terms energy: -246.084298 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -71.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -711.015017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.015017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.015017 (E_RNA) where: Base-Base interactions energy: -483.425 where: short stacking energy: -238.117 Base-Backbone interact. energy: -1.131 local terms energy: -226.459145 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -60.881 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: 231 Temperature: 1.000000 Total energy: -734.455437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.455437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.455437 (E_RNA) where: Base-Base interactions energy: -507.071 where: short stacking energy: -228.872 Base-Backbone interact. energy: -1.257 local terms energy: -226.126937 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -67.548 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -631.141454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.141454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.141454 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -185.573 Base-Backbone interact. energy: -0.466 local terms energy: -201.411166 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -47.239 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -647.649215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.649215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.649215 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -200.224 Base-Backbone interact. energy: -0.123 local terms energy: -211.478155 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -55.259 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -515.099446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.099446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.099446 (E_RNA) where: Base-Base interactions energy: -324.636 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.003 local terms energy: -190.460472 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -39.183 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -412.102977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.102977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.102977 (E_RNA) where: Base-Base interactions energy: -268.588 where: short stacking energy: -127.225 Base-Backbone interact. energy: -2.217 local terms energy: -141.298308 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -404.199167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.199167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.199167 (E_RNA) where: Base-Base interactions energy: -236.702 where: short stacking energy: -127.039 Base-Backbone interact. energy: -0.680 local terms energy: -166.817640 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -23.232 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: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -306.472258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.472258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.472258 (E_RNA) where: Base-Base interactions energy: -152.683 where: short stacking energy: -88.283 Base-Backbone interact. energy: 0.448 local terms energy: -154.237605 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -7.953 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: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -268.748916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.748916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.748916 (E_RNA) where: Base-Base interactions energy: -146.336 where: short stacking energy: -95.791 Base-Backbone interact. energy: -0.349 local terms energy: -122.063424 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -25.864 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -785.310489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.310489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.310489 (E_RNA) where: Base-Base interactions energy: -538.847 where: short stacking energy: -246.574 Base-Backbone interact. energy: -2.372 local terms energy: -244.091090 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -713.053643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.053643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.053643 (E_RNA) where: Base-Base interactions energy: -469.091 where: short stacking energy: -223.548 Base-Backbone interact. energy: 1.275 local terms energy: -245.237429 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -745.512854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.512854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.512854 (E_RNA) where: Base-Base interactions energy: -501.681 where: short stacking energy: -222.576 Base-Backbone interact. energy: -1.702 local terms energy: -242.129752 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -71.590 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -661.278068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.278068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.278068 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -206.595 Base-Backbone interact. energy: -0.199 local terms energy: -220.966317 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -50.676 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -648.392833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.392833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.392833 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -195.094 Base-Backbone interact. energy: -0.507 local terms energy: -217.176655 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -52.380 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: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -527.764181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.764181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.764181 (E_RNA) where: Base-Base interactions energy: -333.360 where: short stacking energy: -155.143 Base-Backbone interact. energy: -1.974 local terms energy: -192.430777 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -44.245 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: 232 Temperature: 1.200000 Total energy: -417.535824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.535824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.535824 (E_RNA) where: Base-Base interactions energy: -245.356 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.943 local terms energy: -171.236424 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -390.393627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.393627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.393627 (E_RNA) where: Base-Base interactions energy: -225.863 where: short stacking energy: -119.710 Base-Backbone interact. energy: -0.342 local terms energy: -164.189233 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -27.762 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -302.473336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.473336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.473336 (E_RNA) where: Base-Base interactions energy: -163.602 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.532 local terms energy: -138.338771 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -8.812 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -257.988690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.988690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.988690 (E_RNA) where: Base-Base interactions energy: -127.586 where: short stacking energy: -73.205 Base-Backbone interact. energy: 2.560 local terms energy: -132.962734 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -7.275 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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -804.962110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.962110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.962110 (E_RNA) where: Base-Base interactions energy: -549.361 where: short stacking energy: -251.218 Base-Backbone interact. energy: 2.910 local terms energy: -258.510848 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -73.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -764.786109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.786109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.786109 (E_RNA) where: Base-Base interactions energy: -520.451 where: short stacking energy: -245.042 Base-Backbone interact. energy: -1.645 local terms energy: -242.689796 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -691.717449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.717449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.717449 (E_RNA) where: Base-Base interactions energy: -462.188 where: short stacking energy: -220.869 Base-Backbone interact. energy: -0.977 local terms energy: -228.552034 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -64.127 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: 233 Temperature: 1.050000 Total energy: -644.338611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.338611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.338611 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -206.309 Base-Backbone interact. energy: -0.631 local terms energy: -223.201348 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -56.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -615.649991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.649991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.649991 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -188.445 Base-Backbone interact. energy: -0.472 local terms energy: -216.205626 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -558.433977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.433977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.433977 (E_RNA) where: Base-Base interactions energy: -366.946 where: short stacking energy: -162.497 Base-Backbone interact. energy: -3.268 local terms energy: -188.219669 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -37.253 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -416.872046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.872046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.872046 (E_RNA) where: Base-Base interactions energy: -254.813 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.595 local terms energy: -161.464183 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -342.220382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.220382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.220382 (E_RNA) where: Base-Base interactions energy: -178.935 where: short stacking energy: -92.865 Base-Backbone interact. energy: 1.880 local terms energy: -165.165310 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -13.383 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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -379.401777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.401777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.401777 (E_RNA) where: Base-Base interactions energy: -218.668 where: short stacking energy: -120.326 Base-Backbone interact. energy: 0.972 local terms energy: -161.705174 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -264.685528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.685528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.685528 (E_RNA) where: Base-Base interactions energy: -123.394 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.550 local terms energy: -140.741828 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: 5.496 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -788.412828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.412828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.412828 (E_RNA) where: Base-Base interactions energy: -531.519 where: short stacking energy: -255.330 Base-Backbone interact. energy: -2.629 local terms energy: -254.264539 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -71.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -748.481184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.481184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.481184 (E_RNA) where: Base-Base interactions energy: -509.080 where: short stacking energy: -230.923 Base-Backbone interact. energy: -1.144 local terms energy: -238.257304 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -67.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -675.501249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.501249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.501249 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -208.359 Base-Backbone interact. energy: -1.385 local terms energy: -237.262588 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -64.415 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -647.756899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.756899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.756899 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -207.343 Base-Backbone interact. energy: -2.711 local terms energy: -218.195546 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -616.770521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.770521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.770521 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -195.767 Base-Backbone interact. energy: 4.360 local terms energy: -185.790318 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -28.612 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -586.775193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.775193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.775193 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -193.863 Base-Backbone interact. energy: -1.264 local terms energy: -191.101897 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -14.892 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: 234 Temperature: 1.200000 Total energy: -435.738693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.738693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.738693 (E_RNA) where: Base-Base interactions energy: -277.087 where: short stacking energy: -142.919 Base-Backbone interact. energy: 2.335 local terms energy: -160.986244 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -27.662 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -351.599152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.599152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.599152 (E_RNA) where: Base-Base interactions energy: -187.372 where: short stacking energy: -84.684 Base-Backbone interact. energy: -1.428 local terms energy: -162.799089 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -11.884 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -341.567742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.567742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.567742 (E_RNA) where: Base-Base interactions energy: -195.569 where: short stacking energy: -99.419 Base-Backbone interact. energy: 5.717 local terms energy: -151.715639 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -274.654561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.654561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.654561 (E_RNA) where: Base-Base interactions energy: -146.861 where: short stacking energy: -74.964 Base-Backbone interact. energy: -1.246 local terms energy: -126.547171 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -6.661 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -794.758511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.758511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.758511 (E_RNA) where: Base-Base interactions energy: -543.216 where: short stacking energy: -254.158 Base-Backbone interact. energy: -1.284 local terms energy: -250.258907 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -73.241 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: 235 Temperature: 0.950000 Total energy: -748.216775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.216775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.216775 (E_RNA) where: Base-Base interactions energy: -499.614 where: short stacking energy: -228.390 Base-Backbone interact. energy: -0.355 local terms energy: -248.248017 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -66.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -666.536598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.536598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.536598 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -190.994 Base-Backbone interact. energy: -0.701 local terms energy: -227.418760 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -658.208391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.208391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.208391 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -209.542 Base-Backbone interact. energy: -1.040 local terms energy: -225.958644 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -61.401 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: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -596.927107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.927107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.927107 (E_RNA) where: Base-Base interactions energy: -396.111 where: short stacking energy: -171.840 Base-Backbone interact. energy: -1.771 local terms energy: -199.044653 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -588.062661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062661 (E_RNA) where: Base-Base interactions energy: -391.672 where: short stacking energy: -185.581 Base-Backbone interact. energy: -1.309 local terms energy: -195.082149 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -44.873 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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -417.404742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.404742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.404742 (E_RNA) where: Base-Base interactions energy: -243.959 where: short stacking energy: -142.525 Base-Backbone interact. energy: 0.787 local terms energy: -174.233023 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -26.308 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: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -368.619504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.619504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.619504 (E_RNA) where: Base-Base interactions energy: -211.084 where: short stacking energy: -114.842 Base-Backbone interact. energy: 5.102 local terms energy: -162.637449 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -18.381 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -303.801523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.801523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.801523 (E_RNA) where: Base-Base interactions energy: -164.988 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.625 local terms energy: -138.188504 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -20.865 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: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -302.723777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.723777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.723777 (E_RNA) where: Base-Base interactions energy: -169.330 where: short stacking energy: -89.795 Base-Backbone interact. energy: -0.253 local terms energy: -133.140873 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -10.073 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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -791.685300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.685300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.685300 (E_RNA) where: Base-Base interactions energy: -535.983 where: short stacking energy: -236.443 Base-Backbone interact. energy: -2.003 local terms energy: -253.699781 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -34.693 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: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -751.405317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.405317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.405317 (E_RNA) where: Base-Base interactions energy: -508.665 where: short stacking energy: -227.579 Base-Backbone interact. energy: -1.441 local terms energy: -241.299747 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -66.500 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: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -685.468790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.468790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.468790 (E_RNA) where: Base-Base interactions energy: -452.451 where: short stacking energy: -218.457 Base-Backbone interact. energy: -1.825 local terms energy: -231.192800 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -58.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -638.936458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.936458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.936458 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -186.972 Base-Backbone interact. energy: -0.415 local terms energy: -218.406199 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -33.741 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -601.414450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.414450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.414450 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -182.471 Base-Backbone interact. energy: -0.329 local terms energy: -205.926358 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -581.046336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.046336 (E_RNA) where: Base-Base interactions energy: -388.720 where: short stacking energy: -178.612 Base-Backbone interact. energy: 1.695 local terms energy: -194.021134 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -43.802 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -421.088526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.088526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.088526 (E_RNA) where: Base-Base interactions energy: -255.460 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.296 local terms energy: -165.332405 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -34.888 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -376.466949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.466949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.466949 (E_RNA) where: Base-Base interactions energy: -219.966 where: short stacking energy: -125.384 Base-Backbone interact. energy: -0.840 local terms energy: -155.661387 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -24.116 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -317.080859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.080859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.080859 (E_RNA) where: Base-Base interactions energy: -162.247 where: short stacking energy: -72.068 Base-Backbone interact. energy: -2.272 local terms energy: -152.562120 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -291.213265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.213265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.213265 (E_RNA) where: Base-Base interactions energy: -157.706 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.939 local terms energy: -132.567942 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -10.773 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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -777.125697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.125697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.125697 (E_RNA) where: Base-Base interactions energy: -533.818 where: short stacking energy: -257.159 Base-Backbone interact. energy: -2.765 local terms energy: -240.542978 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -66.892 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: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -757.428769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.428769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.428769 (E_RNA) where: Base-Base interactions energy: -507.663 where: short stacking energy: -240.205 Base-Backbone interact. energy: -0.147 local terms energy: -249.618907 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -665.474446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.474446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.474446 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -205.856 Base-Backbone interact. energy: 2.825 local terms energy: -235.833156 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -61.656 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -666.215348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.215348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.215348 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -197.078 Base-Backbone interact. energy: -1.009 local terms energy: -224.807185 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -57.364 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -553.974187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.974187 (E_RNA) where: Base-Base interactions energy: -350.148 where: short stacking energy: -167.746 Base-Backbone interact. energy: -2.549 local terms energy: -201.276704 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -43.078 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -585.465707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.465707 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -172.426 Base-Backbone interact. energy: 0.126 local terms energy: -202.971248 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -38.602 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: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -424.835961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.835961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.835961 (E_RNA) where: Base-Base interactions energy: -262.498 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.618 local terms energy: -161.719497 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -27.627 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: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -380.362080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.362080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.362080 (E_RNA) where: Base-Base interactions energy: -223.855 where: short stacking energy: -114.051 Base-Backbone interact. energy: -1.169 local terms energy: -155.338464 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -19.357 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -325.651569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.651569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.651569 (E_RNA) where: Base-Base interactions energy: -184.508 where: short stacking energy: -106.674 Base-Backbone interact. energy: 2.189 local terms energy: -143.332472 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -11.709 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -325.456799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.456799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.456799 (E_RNA) where: Base-Base interactions energy: -186.746 where: short stacking energy: -98.139 Base-Backbone interact. energy: -1.683 local terms energy: -137.027901 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -7.931 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -786.616985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.616985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.616985 (E_RNA) where: Base-Base interactions energy: -546.984 where: short stacking energy: -237.937 Base-Backbone interact. energy: -1.437 local terms energy: -238.196920 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -70.220 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: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -746.327090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.327090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.327090 (E_RNA) where: Base-Base interactions energy: -512.229 where: short stacking energy: -232.826 Base-Backbone interact. energy: -0.657 local terms energy: -233.441264 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -60.188 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: 238 Temperature: 1.000000 Total energy: -695.728143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.728143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.728143 (E_RNA) where: Base-Base interactions energy: -464.766 where: short stacking energy: -210.078 Base-Backbone interact. energy: -1.672 local terms energy: -229.289986 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -653.772064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.772064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.772064 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -194.098 Base-Backbone interact. energy: 1.125 local terms energy: -223.713298 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -55.651 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -583.252390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.252390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.252390 (E_RNA) where: Base-Base interactions energy: -373.414 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.091 local terms energy: -209.747632 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -38.755 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: 238 Temperature: 1.150000 Total energy: -555.746285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746285 (E_RNA) where: Base-Base interactions energy: -355.488 where: short stacking energy: -161.040 Base-Backbone interact. energy: -2.230 local terms energy: -198.027496 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -41.993 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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -472.335259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.335259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.335259 (E_RNA) where: Base-Base interactions energy: -289.560 where: short stacking energy: -161.361 Base-Backbone interact. energy: 0.597 local terms energy: -183.372648 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -41.255 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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -372.676815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.676815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.676815 (E_RNA) where: Base-Base interactions energy: -221.771 where: short stacking energy: -109.109 Base-Backbone interact. energy: -1.556 local terms energy: -149.349025 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -17.267 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -351.575303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.575303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.575303 (E_RNA) where: Base-Base interactions energy: -207.683 where: short stacking energy: -114.647 Base-Backbone interact. energy: 0.203 local terms energy: -144.094942 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -294.999647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.999647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.999647 (E_RNA) where: Base-Base interactions energy: -152.105 where: short stacking energy: -94.684 Base-Backbone interact. energy: 0.326 local terms energy: -143.220711 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -769.119407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.119407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.119407 (E_RNA) where: Base-Base interactions energy: -520.595 where: short stacking energy: -237.677 Base-Backbone interact. energy: -0.868 local terms energy: -247.656715 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -65.194 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -756.568371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.568371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.568371 (E_RNA) where: Base-Base interactions energy: -512.497 where: short stacking energy: -233.855 Base-Backbone interact. energy: -1.497 local terms energy: -242.574947 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -64.559 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: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -696.018464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.018464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.018464 (E_RNA) where: Base-Base interactions energy: -469.030 where: short stacking energy: -224.960 Base-Backbone interact. energy: -0.544 local terms energy: -226.444111 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -65.876 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -680.781592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.781592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.781592 (E_RNA) where: Base-Base interactions energy: -458.618 where: short stacking energy: -222.679 Base-Backbone interact. energy: -1.039 local terms energy: -221.124517 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -59.788 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -588.341292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.341292 (E_RNA) where: Base-Base interactions energy: -397.926 where: short stacking energy: -190.875 Base-Backbone interact. energy: -0.297 local terms energy: -190.118448 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -44.395 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: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -519.456597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.456597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.456597 (E_RNA) where: Base-Base interactions energy: -336.736 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.758 local terms energy: -181.962509 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -33.259 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: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -410.704027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.704027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.704027 (E_RNA) where: Base-Base interactions energy: -232.384 where: short stacking energy: -134.944 Base-Backbone interact. energy: -1.080 local terms energy: -177.240151 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -27.409 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -408.693715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.693715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.693715 (E_RNA) where: Base-Base interactions energy: -236.377 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.078 local terms energy: -172.238791 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -18.959 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -311.463712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.463712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.463712 (E_RNA) where: Base-Base interactions energy: -175.471 where: short stacking energy: -90.043 Base-Backbone interact. energy: -0.958 local terms energy: -135.034754 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: 3.507 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -270.709975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.709975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.709975 (E_RNA) where: Base-Base interactions energy: -138.326 where: short stacking energy: -84.579 Base-Backbone interact. energy: 0.205 local terms energy: -132.588415 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -772.937077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.937077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.937077 (E_RNA) where: Base-Base interactions energy: -537.797 where: short stacking energy: -238.065 Base-Backbone interact. energy: -0.588 local terms energy: -234.552656 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -63.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -747.032286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.032286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.032286 (E_RNA) where: Base-Base interactions energy: -507.858 where: short stacking energy: -236.010 Base-Backbone interact. energy: -0.019 local terms energy: -239.154608 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -693.691075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.691075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.691075 (E_RNA) where: Base-Base interactions energy: -457.193 where: short stacking energy: -219.229 Base-Backbone interact. energy: -0.560 local terms energy: -235.938181 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -63.100 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: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -644.597712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.597712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.597712 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -194.446 Base-Backbone interact. energy: -0.927 local terms energy: -220.392431 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -56.701 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -610.648328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.648328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.648328 (E_RNA) where: Base-Base interactions energy: -397.035 where: short stacking energy: -196.667 Base-Backbone interact. energy: -0.568 local terms energy: -213.045374 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -523.141452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.141452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.141452 (E_RNA) where: Base-Base interactions energy: -340.102 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.637 local terms energy: -182.402488 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -442.659583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.659583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.659583 (E_RNA) where: Base-Base interactions energy: -261.420 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.793 local terms energy: -180.446317 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -36.023 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -399.802247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.802247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.802247 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -136.424 Base-Backbone interact. energy: -2.710 local terms energy: -157.222983 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -27.167 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -288.989005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.989005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.989005 (E_RNA) where: Base-Base interactions energy: -161.877 where: short stacking energy: -103.945 Base-Backbone interact. energy: -1.334 local terms energy: -125.777481 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -276.793434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.793434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.793434 (E_RNA) where: Base-Base interactions energy: -148.370 where: short stacking energy: -79.135 Base-Backbone interact. energy: 1.657 local terms energy: -130.079940 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -1.102 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: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -784.949867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.949867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.949867 (E_RNA) where: Base-Base interactions energy: -531.830 where: short stacking energy: -235.281 Base-Backbone interact. energy: -0.089 local terms energy: -253.030902 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -68.527 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -751.187507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.187507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.187507 (E_RNA) where: Base-Base interactions energy: -517.761 where: short stacking energy: -240.203 Base-Backbone interact. energy: -0.852 local terms energy: -232.575154 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -67.670 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -695.318173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.318173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.318173 (E_RNA) where: Base-Base interactions energy: -462.653 where: short stacking energy: -213.081 Base-Backbone interact. energy: -2.563 local terms energy: -230.101848 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -59.222 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -652.225294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.225294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.225294 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -207.160 Base-Backbone interact. energy: 0.204 local terms energy: -214.239266 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -617.250356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.250356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.250356 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -186.953 Base-Backbone interact. energy: -1.712 local terms energy: -204.421370 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -520.780875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.780875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.780875 (E_RNA) where: Base-Base interactions energy: -315.812 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.188 local terms energy: -204.780837 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -49.513 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -404.221238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.221238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.221238 (E_RNA) where: Base-Base interactions energy: -240.537 where: short stacking energy: -135.779 Base-Backbone interact. energy: 0.463 local terms energy: -164.146644 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -28.096 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: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -391.200749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.200749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.200749 (E_RNA) where: Base-Base interactions energy: -241.206 where: short stacking energy: -112.490 Base-Backbone interact. energy: -1.133 local terms energy: -148.861295 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -295.974021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.974021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.974021 (E_RNA) where: Base-Base interactions energy: -156.103 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.299 local terms energy: -139.571560 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -280.127891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.127891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.127891 (E_RNA) where: Base-Base interactions energy: -145.107 where: short stacking energy: -87.984 Base-Backbone interact. energy: -1.189 local terms energy: -133.832213 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -790.446960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.446960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.446960 (E_RNA) where: Base-Base interactions energy: -531.067 where: short stacking energy: -249.824 Base-Backbone interact. energy: -2.183 local terms energy: -257.197238 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -725.860850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.860850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.860850 (E_RNA) where: Base-Base interactions energy: -492.356 where: short stacking energy: -216.053 Base-Backbone interact. energy: -0.994 local terms energy: -232.510353 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -60.396 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -690.681937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.681937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.681937 (E_RNA) where: Base-Base interactions energy: -475.936 where: short stacking energy: -213.204 Base-Backbone interact. energy: -2.837 local terms energy: -211.908423 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -30.479 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -670.113235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.113235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.113235 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -220.398 Base-Backbone interact. energy: -0.954 local terms energy: -229.045262 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -34.697 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -601.319993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.319993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319993 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -176.256 Base-Backbone interact. energy: -2.849 local terms energy: -200.991559 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -40.781 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: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -507.100996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.100996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.100996 (E_RNA) where: Base-Base interactions energy: -324.100 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.929 local terms energy: -182.071713 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -406.963868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.963868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.963868 (E_RNA) where: Base-Base interactions energy: -245.483 where: short stacking energy: -157.033 Base-Backbone interact. energy: 0.036 local terms energy: -161.516892 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -32.251 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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -389.877691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.877691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.877691 (E_RNA) where: Base-Base interactions energy: -226.322 where: short stacking energy: -126.652 Base-Backbone interact. energy: -1.524 local terms energy: -162.031474 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -22.350 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -279.462892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.462892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.462892 (E_RNA) where: Base-Base interactions energy: -149.452 where: short stacking energy: -103.993 Base-Backbone interact. energy: -1.235 local terms energy: -128.776124 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.283 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: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -265.262959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.262959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.262959 (E_RNA) where: Base-Base interactions energy: -145.980 where: short stacking energy: -84.654 Base-Backbone interact. energy: 0.557 local terms energy: -119.839167 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -783.805896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.805896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.805896 (E_RNA) where: Base-Base interactions energy: -535.759 where: short stacking energy: -239.780 Base-Backbone interact. energy: -0.172 local terms energy: -247.874835 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -71.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -737.821406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.821406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.821406 (E_RNA) where: Base-Base interactions energy: -496.521 where: short stacking energy: -223.766 Base-Backbone interact. energy: -0.696 local terms energy: -240.604052 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -31.215 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -714.511818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.511818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.511818 (E_RNA) where: Base-Base interactions energy: -477.746 where: short stacking energy: -214.325 Base-Backbone interact. energy: -2.268 local terms energy: -234.498323 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -68.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -674.073649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.073649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.073649 (E_RNA) where: Base-Base interactions energy: -469.625 where: short stacking energy: -208.475 Base-Backbone interact. energy: -0.293 local terms energy: -204.155611 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -601.262473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.262473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.262473 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -190.889 Base-Backbone interact. energy: 1.400 local terms energy: -203.976179 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -541.680474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.680474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.680474 (E_RNA) where: Base-Base interactions energy: -368.651 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.446 local terms energy: -172.582892 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -36.508 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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -429.616387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.616387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.616387 (E_RNA) where: Base-Base interactions energy: -246.483 where: short stacking energy: -137.821 Base-Backbone interact. energy: -1.273 local terms energy: -181.860380 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -30.742 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: 243 Temperature: 1.250000 Total energy: -368.237522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.237522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.237522 (E_RNA) where: Base-Base interactions energy: -229.972 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.641 local terms energy: -137.624339 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -327.299139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.299139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.299139 (E_RNA) where: Base-Base interactions energy: -188.171 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.357 local terms energy: -138.771586 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -9.542 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: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -298.375792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.375792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.375792 (E_RNA) where: Base-Base interactions energy: -170.904 where: short stacking energy: -87.857 Base-Backbone interact. energy: 0.043 local terms energy: -127.514179 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -9.996 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -742.120193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.120193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.120193 (E_RNA) where: Base-Base interactions energy: -505.469 where: short stacking energy: -222.374 Base-Backbone interact. energy: -1.056 local terms energy: -235.595176 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -33.784 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: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -765.611651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.611651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.611651 (E_RNA) where: Base-Base interactions energy: -531.495 where: short stacking energy: -248.593 Base-Backbone interact. energy: -1.195 local terms energy: -232.921604 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -69.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -715.436238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.436238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.436238 (E_RNA) where: Base-Base interactions energy: -478.201 where: short stacking energy: -219.651 Base-Backbone interact. energy: -1.529 local terms energy: -235.706775 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -65.436 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -634.881924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.881924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.881924 (E_RNA) where: Base-Base interactions energy: -432.967 where: short stacking energy: -189.601 Base-Backbone interact. energy: 0.366 local terms energy: -202.280693 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -47.908 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -613.878261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.878261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.878261 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -198.351 Base-Backbone interact. energy: -0.488 local terms energy: -209.311918 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -51.960 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: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -533.419214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.419214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.419214 (E_RNA) where: Base-Base interactions energy: -337.218 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.153 local terms energy: -196.048063 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -28.603 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -413.159037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.159037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.159037 (E_RNA) where: Base-Base interactions energy: -236.636 where: short stacking energy: -123.622 Base-Backbone interact. energy: -1.195 local terms energy: -175.327862 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -26.136 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: 244 Temperature: 1.250000 Total energy: -371.739095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.739095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.739095 (E_RNA) where: Base-Base interactions energy: -220.253 where: short stacking energy: -116.082 Base-Backbone interact. energy: 1.685 local terms energy: -153.170625 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -18.022 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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -345.040632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.040632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.040632 (E_RNA) where: Base-Base interactions energy: -209.729 where: short stacking energy: -88.719 Base-Backbone interact. energy: -0.870 local terms energy: -134.442194 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -293.777514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.777514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.777514 (E_RNA) where: Base-Base interactions energy: -142.554 where: short stacking energy: -73.466 Base-Backbone interact. energy: -0.925 local terms energy: -150.298392 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -9.186 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -752.977829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.977829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.977829 (E_RNA) where: Base-Base interactions energy: -514.629 where: short stacking energy: -237.586 Base-Backbone interact. energy: 0.794 local terms energy: -239.143038 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -37.902 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -761.740158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.740158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.740158 (E_RNA) where: Base-Base interactions energy: -526.056 where: short stacking energy: -234.465 Base-Backbone interact. energy: -1.036 local terms energy: -234.648065 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -67.998 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: 245 Temperature: 1.000000 Total energy: -696.096027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.096027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.096027 (E_RNA) where: Base-Base interactions energy: -464.240 where: short stacking energy: -222.528 Base-Backbone interact. energy: -0.135 local terms energy: -231.721243 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -650.986992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.986992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.986992 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -210.292 Base-Backbone interact. energy: -0.219 local terms energy: -222.883532 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -623.485659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.485659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.485659 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -195.506 Base-Backbone interact. energy: -0.199 local terms energy: -218.645394 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -524.646416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.646416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.646416 (E_RNA) where: Base-Base interactions energy: -320.517 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.030 local terms energy: -204.098766 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -45.701 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: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -420.917696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.917696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.917696 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -136.314 Base-Backbone interact. energy: 0.137 local terms energy: -181.543205 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -27.065 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -391.886028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.886028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.886028 (E_RNA) where: Base-Base interactions energy: -209.538 where: short stacking energy: -114.244 Base-Backbone interact. energy: 0.397 local terms energy: -182.745120 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -25.104 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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -306.333648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.333648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.333648 (E_RNA) where: Base-Base interactions energy: -165.538 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.112 local terms energy: -140.683110 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -8.489 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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -272.211162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.211162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.211162 (E_RNA) where: Base-Base interactions energy: -141.122 where: short stacking energy: -73.664 Base-Backbone interact. energy: -0.871 local terms energy: -130.217993 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.313 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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -777.601714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.601714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.601714 (E_RNA) where: Base-Base interactions energy: -531.024 where: short stacking energy: -240.964 Base-Backbone interact. energy: -1.946 local terms energy: -244.631448 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -66.906 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -740.685279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.685279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.685279 (E_RNA) where: Base-Base interactions energy: -506.708 where: short stacking energy: -227.953 Base-Backbone interact. energy: -0.011 local terms energy: -233.966365 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -689.399061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.399061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.399061 (E_RNA) where: Base-Base interactions energy: -444.464 where: short stacking energy: -196.745 Base-Backbone interact. energy: -0.085 local terms energy: -244.849888 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -65.337 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: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -663.427761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.427761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.427761 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -211.670 Base-Backbone interact. energy: -1.137 local terms energy: -226.390052 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -53.362 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: 246 Temperature: 1.100000 Total energy: -635.654100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.654100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.654100 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -187.065 Base-Backbone interact. energy: -1.140 local terms energy: -205.500135 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -47.122 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -514.332561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.332561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.332561 (E_RNA) where: Base-Base interactions energy: -313.393 where: short stacking energy: -155.165 Base-Backbone interact. energy: -2.508 local terms energy: -198.431227 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -42.192 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -433.121594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.121594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.121594 (E_RNA) where: Base-Base interactions energy: -260.526 where: short stacking energy: -147.867 Base-Backbone interact. energy: 1.603 local terms energy: -174.198519 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -411.552787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.552787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.552787 (E_RNA) where: Base-Base interactions energy: -234.620 where: short stacking energy: -135.099 Base-Backbone interact. energy: -1.543 local terms energy: -175.390081 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -290.827970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.827970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.827970 (E_RNA) where: Base-Base interactions energy: -170.021 where: short stacking energy: -93.008 Base-Backbone interact. energy: -0.434 local terms energy: -120.372589 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -13.883 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: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -317.030634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.030634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.030634 (E_RNA) where: Base-Base interactions energy: -168.389 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.606 local terms energy: -148.036078 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -784.266500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.266500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.266500 (E_RNA) where: Base-Base interactions energy: -539.630 where: short stacking energy: -246.548 Base-Backbone interact. energy: 0.533 local terms energy: -245.169024 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -67.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -769.964552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.964552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.964552 (E_RNA) where: Base-Base interactions energy: -513.496 where: short stacking energy: -225.637 Base-Backbone interact. energy: -2.045 local terms energy: -254.423977 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -703.516420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.516420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.516420 (E_RNA) where: Base-Base interactions energy: -478.298 where: short stacking energy: -216.004 Base-Backbone interact. energy: -0.779 local terms energy: -224.439954 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -657.423037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.423037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.423037 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -205.138 Base-Backbone interact. energy: -0.158 local terms energy: -217.262783 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -56.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -600.702281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.702281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.702281 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -183.581 Base-Backbone interact. energy: -0.857 local terms energy: -207.722986 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -46.417 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: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -498.918780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.918780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.918780 (E_RNA) where: Base-Base interactions energy: -310.781 where: short stacking energy: -169.863 Base-Backbone interact. energy: 0.040 local terms energy: -188.178256 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -37.771 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -442.692138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.692138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.692138 (E_RNA) where: Base-Base interactions energy: -259.031 where: short stacking energy: -147.723 Base-Backbone interact. energy: -0.013 local terms energy: -183.648402 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -334.918877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.918877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.918877 (E_RNA) where: Base-Base interactions energy: -174.891 where: short stacking energy: -103.437 Base-Backbone interact. energy: 1.153 local terms energy: -161.180962 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -23.950 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -340.987723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.987723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.987723 (E_RNA) where: Base-Base interactions energy: -195.461 where: short stacking energy: -105.984 Base-Backbone interact. energy: 0.996 local terms energy: -146.522299 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -13.203 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: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -293.545220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.545220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.545220 (E_RNA) where: Base-Base interactions energy: -142.663 where: short stacking energy: -80.285 Base-Backbone interact. energy: -1.002 local terms energy: -149.879578 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -20.935 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -777.244587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.244587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.244587 (E_RNA) where: Base-Base interactions energy: -539.694 where: short stacking energy: -239.849 Base-Backbone interact. energy: -1.532 local terms energy: -236.018854 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -63.705 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: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -729.576857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.576857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.576857 (E_RNA) where: Base-Base interactions energy: -493.877 where: short stacking energy: -208.022 Base-Backbone interact. energy: -1.024 local terms energy: -234.675514 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -56.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -686.725490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.725490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.725490 (E_RNA) where: Base-Base interactions energy: -461.447 where: short stacking energy: -214.215 Base-Backbone interact. energy: -0.906 local terms energy: -224.372405 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -58.457 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: 248 Temperature: 1.050000 Total energy: -683.887715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.887715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.887715 (E_RNA) where: Base-Base interactions energy: -465.165 where: short stacking energy: -215.023 Base-Backbone interact. energy: -0.280 local terms energy: -218.442247 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -63.903 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: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -627.814434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.814434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.814434 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -194.470 Base-Backbone interact. energy: 0.757 local terms energy: -191.449479 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -499.622123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.622123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.622123 (E_RNA) where: Base-Base interactions energy: -307.587 where: short stacking energy: -149.038 Base-Backbone interact. energy: -1.078 local terms energy: -190.956822 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -427.614849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.614849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.614849 (E_RNA) where: Base-Base interactions energy: -252.260 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.588 local terms energy: -174.767214 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -36.845 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -333.611506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.611506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.611506 (E_RNA) where: Base-Base interactions energy: -168.059 where: short stacking energy: -105.828 Base-Backbone interact. energy: -0.504 local terms energy: -165.048582 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -11.906 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -346.197304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.197304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.197304 (E_RNA) where: Base-Base interactions energy: -196.990 where: short stacking energy: -115.289 Base-Backbone interact. energy: 4.209 local terms energy: -153.416400 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -266.504476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.504476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.504476 (E_RNA) where: Base-Base interactions energy: -138.262 where: short stacking energy: -85.079 Base-Backbone interact. energy: -0.882 local terms energy: -127.359958 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -5.724 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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -777.929795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.929795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.929795 (E_RNA) where: Base-Base interactions energy: -533.509 where: short stacking energy: -247.487 Base-Backbone interact. energy: -1.879 local terms energy: -242.542212 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -28.297 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -772.234041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.234041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.234041 (E_RNA) where: Base-Base interactions energy: -510.916 where: short stacking energy: -224.156 Base-Backbone interact. energy: -1.438 local terms energy: -259.880606 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -36.846 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: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -671.196619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.196619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.196619 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -207.385 Base-Backbone interact. energy: -1.804 local terms energy: -220.120937 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -57.789 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -657.710237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.710237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.710237 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -202.897 Base-Backbone interact. energy: -1.857 local terms energy: -217.374412 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -56.908 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -635.160844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.160844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.160844 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -179.298 Base-Backbone interact. energy: 1.266 local terms energy: -199.572798 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.043 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: 249 Temperature: 1.150000 Total energy: -507.468984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.468984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468984 (E_RNA) where: Base-Base interactions energy: -317.701 where: short stacking energy: -181.120 Base-Backbone interact. energy: -2.038 local terms energy: -187.730325 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -423.396543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.396543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.396543 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.456 local terms energy: -180.170954 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -32.556 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -327.452345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.452345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.452345 (E_RNA) where: Base-Base interactions energy: -191.161 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.632 local terms energy: -135.660182 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -354.812048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.812048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.812048 (E_RNA) where: Base-Base interactions energy: -203.589 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.916 local terms energy: -150.306500 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -19.194 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: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -301.274416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.274416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.274416 (E_RNA) where: Base-Base interactions energy: -164.374 where: short stacking energy: -102.862 Base-Backbone interact. energy: 1.219 local terms energy: -138.119388 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -768.585705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.585705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.585705 (E_RNA) where: Base-Base interactions energy: -522.099 where: short stacking energy: -237.233 Base-Backbone interact. energy: -2.386 local terms energy: -244.100826 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -759.831259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.831259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.831259 (E_RNA) where: Base-Base interactions energy: -517.152 where: short stacking energy: -236.173 Base-Backbone interact. energy: -1.744 local terms energy: -240.934562 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -63.346 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: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -694.471341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.471341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.471341 (E_RNA) where: Base-Base interactions energy: -459.261 where: short stacking energy: -222.078 Base-Backbone interact. energy: -0.596 local terms energy: -234.614599 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -684.189165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.189165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.189165 (E_RNA) where: Base-Base interactions energy: -466.319 where: short stacking energy: -222.524 Base-Backbone interact. energy: 0.677 local terms energy: -218.546958 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -659.780710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.780710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.780710 (E_RNA) where: Base-Base interactions energy: -463.357 where: short stacking energy: -199.892 Base-Backbone interact. energy: 1.173 local terms energy: -197.597134 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -51.137 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -488.889651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.889651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.889651 (E_RNA) where: Base-Base interactions energy: -313.856 where: short stacking energy: -147.732 Base-Backbone interact. energy: 0.890 local terms energy: -175.923647 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -37.858 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -406.159912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.159912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.159912 (E_RNA) where: Base-Base interactions energy: -254.630 where: short stacking energy: -134.353 Base-Backbone interact. energy: -0.828 local terms energy: -150.701670 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -18.905 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -342.077203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.077203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.077203 (E_RNA) where: Base-Base interactions energy: -193.906 where: short stacking energy: -121.816 Base-Backbone interact. energy: -0.708 local terms energy: -147.463333 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -22.784 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -306.888623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.888623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.888623 (E_RNA) where: Base-Base interactions energy: -172.149 where: short stacking energy: -91.836 Base-Backbone interact. energy: -0.362 local terms energy: -134.377104 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -7.021 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -336.695847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.695847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.695847 (E_RNA) where: Base-Base interactions energy: -182.837 where: short stacking energy: -89.029 Base-Backbone interact. energy: -1.414 local terms energy: -152.445250 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -10.577 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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -767.673151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.673151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.673151 (E_RNA) where: Base-Base interactions energy: -513.546 where: short stacking energy: -248.166 Base-Backbone interact. energy: -1.330 local terms energy: -252.797567 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -39.113 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: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -761.166635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.166635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.166635 (E_RNA) where: Base-Base interactions energy: -527.943 where: short stacking energy: -241.444 Base-Backbone interact. energy: 0.394 local terms energy: -233.617988 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -684.996429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.996429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.996429 (E_RNA) where: Base-Base interactions energy: -455.602 where: short stacking energy: -223.126 Base-Backbone interact. energy: -0.974 local terms energy: -228.420184 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -64.679 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -687.680867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.680867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.680867 (E_RNA) where: Base-Base interactions energy: -460.494 where: short stacking energy: -209.233 Base-Backbone interact. energy: -2.470 local terms energy: -224.717154 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -633.994662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.994662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.994662 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -190.178 Base-Backbone interact. energy: -0.963 local terms energy: -201.323270 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -501.167580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.167580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.167580 (E_RNA) where: Base-Base interactions energy: -317.724 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.984 local terms energy: -182.460012 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -36.900 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -451.367054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.367054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.367054 (E_RNA) where: Base-Base interactions energy: -266.745 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.997 local terms energy: -183.625170 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -34.377 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -356.788430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.788430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.788430 (E_RNA) where: Base-Base interactions energy: -198.947 where: short stacking energy: -120.844 Base-Backbone interact. energy: -0.167 local terms energy: -157.674684 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -20.278 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -370.175086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.175086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.175086 (E_RNA) where: Base-Base interactions energy: -226.648 where: short stacking energy: -134.928 Base-Backbone interact. energy: -0.778 local terms energy: -142.749734 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -22.023 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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -325.557416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.557416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.557416 (E_RNA) where: Base-Base interactions energy: -185.907 where: short stacking energy: -95.818 Base-Backbone interact. energy: 0.020 local terms energy: -139.670249 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -5.328 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -770.922074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.922074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.922074 (E_RNA) where: Base-Base interactions energy: -540.552 where: short stacking energy: -237.898 Base-Backbone interact. energy: -1.329 local terms energy: -229.041180 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -66.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -751.857336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.857336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.857336 (E_RNA) where: Base-Base interactions energy: -508.818 where: short stacking energy: -233.117 Base-Backbone interact. energy: -0.623 local terms energy: -242.416217 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -63.396 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: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -693.092398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.092398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.092398 (E_RNA) where: Base-Base interactions energy: -459.435 where: short stacking energy: -227.640 Base-Backbone interact. energy: -1.629 local terms energy: -232.028440 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -61.607 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: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -688.323196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.323196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.323196 (E_RNA) where: Base-Base interactions energy: -456.666 where: short stacking energy: -207.678 Base-Backbone interact. energy: -0.349 local terms energy: -231.308270 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -69.309 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -647.409232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.409232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.409232 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -193.090 Base-Backbone interact. energy: -0.325 local terms energy: -202.314582 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -52.143 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: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -498.161082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.161082 (E_RNA) where: Base-Base interactions energy: -308.257 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.341 local terms energy: -189.562326 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -445.072821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.072821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.072821 (E_RNA) where: Base-Base interactions energy: -273.144 where: short stacking energy: -141.885 Base-Backbone interact. energy: 0.906 local terms energy: -172.833989 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -21.691 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -362.471525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.471525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.471525 (E_RNA) where: Base-Base interactions energy: -194.189 where: short stacking energy: -120.948 Base-Backbone interact. energy: 2.030 local terms energy: -170.313325 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -21.498 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -364.239566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.239566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.239566 (E_RNA) where: Base-Base interactions energy: -190.734 where: short stacking energy: -111.659 Base-Backbone interact. energy: 0.214 local terms energy: -173.719131 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -25.198 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -280.759775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.759775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.759775 (E_RNA) where: Base-Base interactions energy: -147.589 where: short stacking energy: -91.439 Base-Backbone interact. energy: 0.088 local terms energy: -133.258804 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -1.965 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: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -783.330791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.330791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.330791 (E_RNA) where: Base-Base interactions energy: -535.753 where: short stacking energy: -251.232 Base-Backbone interact. energy: -1.748 local terms energy: -245.830482 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -70.163 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -738.585234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.585234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.585234 (E_RNA) where: Base-Base interactions energy: -495.529 where: short stacking energy: -226.802 Base-Backbone interact. energy: -1.958 local terms energy: -241.097887 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -63.383 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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -680.481471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.481471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.481471 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -213.784 Base-Backbone interact. energy: -0.248 local terms energy: -229.130744 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -679.632617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.632617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.632617 (E_RNA) where: Base-Base interactions energy: -480.160 where: short stacking energy: -212.893 Base-Backbone interact. energy: -0.425 local terms energy: -199.048371 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -23.181 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -657.247310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.247310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.247310 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -174.590 Base-Backbone interact. energy: 0.856 local terms energy: -226.307388 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -57.950 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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -465.855319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.855319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.855319 (E_RNA) where: Base-Base interactions energy: -296.827 where: short stacking energy: -144.775 Base-Backbone interact. energy: -1.508 local terms energy: -167.519608 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -24.213 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: 253 Temperature: 1.200000 Total energy: -476.827029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.827029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.827029 (E_RNA) where: Base-Base interactions energy: -294.021 where: short stacking energy: -151.437 Base-Backbone interact. energy: -1.104 local terms energy: -181.701363 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -28.724 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: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -417.653032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.653032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.653032 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.353 local terms energy: -162.531440 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -323.977489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.977489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.977489 (E_RNA) where: Base-Base interactions energy: -172.274 where: short stacking energy: -91.173 Base-Backbone interact. energy: 1.025 local terms energy: -152.728603 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -207.654200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.654200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.654200 (E_RNA) where: Base-Base interactions energy: -96.770 where: short stacking energy: -70.530 Base-Backbone interact. energy: -1.458 local terms energy: -109.426682 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: 0.609 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -749.007879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.007879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.007879 (E_RNA) where: Base-Base interactions energy: -497.678 where: short stacking energy: -223.638 Base-Backbone interact. energy: -1.990 local terms energy: -249.340048 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -63.997 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -755.673019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.673019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.673019 (E_RNA) where: Base-Base interactions energy: -515.255 where: short stacking energy: -232.424 Base-Backbone interact. energy: -0.104 local terms energy: -240.314300 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -67.118 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -656.951486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.951486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.951486 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -199.682 Base-Backbone interact. energy: -1.150 local terms energy: -223.310228 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -674.151648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.151648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.151648 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -202.119 Base-Backbone interact. energy: -0.510 local terms energy: -245.761648 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -32.317 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -631.467019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.467019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.467019 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -196.799 Base-Backbone interact. energy: -1.826 local terms energy: -204.082778 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -50.244 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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -475.390245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.390245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.390245 (E_RNA) where: Base-Base interactions energy: -283.863 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.350 local terms energy: -191.177193 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -40.988 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -425.333184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.333184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333184 (E_RNA) where: Base-Base interactions energy: -266.753 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.118 local terms energy: -158.462718 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -23.650 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: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -389.763791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.763791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.763791 (E_RNA) where: Base-Base interactions energy: -240.312 where: short stacking energy: -122.723 Base-Backbone interact. energy: -1.044 local terms energy: -148.407299 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -18.911 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: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -344.194510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.194510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.194510 (E_RNA) where: Base-Base interactions energy: -175.878 where: short stacking energy: -84.992 Base-Backbone interact. energy: -1.172 local terms energy: -167.145002 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -0.377 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -230.612008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.612008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.612008 (E_RNA) where: Base-Base interactions energy: -112.432 where: short stacking energy: -64.884 Base-Backbone interact. energy: 0.426 local terms energy: -118.606092 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: 5.056 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: 255 Temperature: 0.900000 Total energy: -762.602131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.602131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.602131 (E_RNA) where: Base-Base interactions energy: -524.785 where: short stacking energy: -238.293 Base-Backbone interact. energy: 0.173 local terms energy: -237.989338 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -67.536 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -766.991344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.991344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.991344 (E_RNA) where: Base-Base interactions energy: -535.999 where: short stacking energy: -237.949 Base-Backbone interact. energy: 1.134 local terms energy: -232.125924 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -67.709 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: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -685.301942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.301942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.301942 (E_RNA) where: Base-Base interactions energy: -468.626 where: short stacking energy: -221.206 Base-Backbone interact. energy: -2.110 local terms energy: -214.565862 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -58.347 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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -671.620139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.620139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.620139 (E_RNA) where: Base-Base interactions energy: -444.469 where: short stacking energy: -193.089 Base-Backbone interact. energy: -0.403 local terms energy: -226.748605 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -33.485 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -652.421760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.421760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.421760 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -207.341 Base-Backbone interact. energy: -1.643 local terms energy: -225.801965 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -478.411006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.411006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.411006 (E_RNA) where: Base-Base interactions energy: -289.984 where: short stacking energy: -156.906 Base-Backbone interact. energy: -2.070 local terms energy: -186.357030 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -31.856 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -436.432146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.432146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.432146 (E_RNA) where: Base-Base interactions energy: -269.446 where: short stacking energy: -129.695 Base-Backbone interact. energy: -2.195 local terms energy: -164.791271 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -18.511 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -404.486999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.486999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.486999 (E_RNA) where: Base-Base interactions energy: -256.097 where: short stacking energy: -117.401 Base-Backbone interact. energy: 0.526 local terms energy: -148.915461 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -20.598 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: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -372.015096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.015096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.015096 (E_RNA) where: Base-Base interactions energy: -217.550 where: short stacking energy: -114.416 Base-Backbone interact. energy: -1.479 local terms energy: -152.985604 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -12.660 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: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -211.033074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.033074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.033074 (E_RNA) where: Base-Base interactions energy: -89.132 where: short stacking energy: -69.235 Base-Backbone interact. energy: -1.140 local terms energy: -120.760824 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: 0.442 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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -776.047950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.047950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.047950 (E_RNA) where: Base-Base interactions energy: -532.820 where: short stacking energy: -243.684 Base-Backbone interact. energy: -0.879 local terms energy: -242.348641 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -758.522368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.522368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.522368 (E_RNA) where: Base-Base interactions energy: -516.210 where: short stacking energy: -216.043 Base-Backbone interact. energy: -0.180 local terms energy: -242.132286 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -63.670 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: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -681.539042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.539042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.539042 (E_RNA) where: Base-Base interactions energy: -467.078 where: short stacking energy: -218.410 Base-Backbone interact. energy: -1.539 local terms energy: -212.921817 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -62.352 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -639.463885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.463885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.463885 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -190.558 Base-Backbone interact. energy: -2.514 local terms energy: -217.723597 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -52.400 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -594.569079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.569079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569079 (E_RNA) where: Base-Base interactions energy: -387.064 where: short stacking energy: -182.705 Base-Backbone interact. energy: -0.798 local terms energy: -206.707209 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -459.882346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.882346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.882346 (E_RNA) where: Base-Base interactions energy: -283.015 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.574 local terms energy: -176.293544 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -19.187 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -446.693949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.693949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.693949 (E_RNA) where: Base-Base interactions energy: -269.396 where: short stacking energy: -133.196 Base-Backbone interact. energy: -1.547 local terms energy: -175.750887 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -23.148 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: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -389.825388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.825388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.825388 (E_RNA) where: Base-Base interactions energy: -225.493 where: short stacking energy: -115.886 Base-Backbone interact. energy: -0.242 local terms energy: -164.090049 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -19.715 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -305.745593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.745593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.745593 (E_RNA) where: Base-Base interactions energy: -167.708 where: short stacking energy: -92.001 Base-Backbone interact. energy: 1.211 local terms energy: -139.248917 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -10.224 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: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -208.212272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.212272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.212272 (E_RNA) where: Base-Base interactions energy: -84.278 where: short stacking energy: -54.396 Base-Backbone interact. energy: -0.458 local terms energy: -123.476329 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: 9.795 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: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -777.669256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.669256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.669256 (E_RNA) where: Base-Base interactions energy: -528.750 where: short stacking energy: -246.304 Base-Backbone interact. energy: -1.722 local terms energy: -247.198104 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -68.325 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: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -734.178426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.178426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.178426 (E_RNA) where: Base-Base interactions energy: -504.303 where: short stacking energy: -220.607 Base-Backbone interact. energy: -1.538 local terms energy: -228.337619 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -59.231 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -685.268719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.268719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.268719 (E_RNA) where: Base-Base interactions energy: -470.844 where: short stacking energy: -214.102 Base-Backbone interact. energy: -0.595 local terms energy: -213.829110 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -60.448 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -630.853625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.853625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.853625 (E_RNA) where: Base-Base interactions energy: -416.094 where: short stacking energy: -202.828 Base-Backbone interact. energy: 1.306 local terms energy: -216.065880 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -624.090413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.090413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.090413 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -191.678 Base-Backbone interact. energy: -0.064 local terms energy: -219.389947 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -454.927864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.927864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.927864 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.431 local terms energy: -180.921831 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -492.011473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.011473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.011473 (E_RNA) where: Base-Base interactions energy: -310.174 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.528 local terms energy: -181.309591 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -30.745 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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -368.788186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.788186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.788186 (E_RNA) where: Base-Base interactions energy: -208.035 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.493 local terms energy: -160.260447 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -14.397 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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -324.440076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.440076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.440076 (E_RNA) where: Base-Base interactions energy: -184.165 where: short stacking energy: -101.793 Base-Backbone interact. energy: 0.463 local terms energy: -140.738345 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -5.983 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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -200.137614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.137614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.137614 (E_RNA) where: Base-Base interactions energy: -78.081 where: short stacking energy: -68.470 Base-Backbone interact. energy: -0.874 local terms energy: -121.182957 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: 11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -775.235615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.235615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.235615 (E_RNA) where: Base-Base interactions energy: -543.384 where: short stacking energy: -231.637 Base-Backbone interact. energy: -2.302 local terms energy: -229.549825 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -64.754 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: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -746.424431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.424431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.424431 (E_RNA) where: Base-Base interactions energy: -502.688 where: short stacking energy: -230.332 Base-Backbone interact. energy: -0.552 local terms energy: -243.185370 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -67.416 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -686.140721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.140721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.140721 (E_RNA) where: Base-Base interactions energy: -455.562 where: short stacking energy: -203.654 Base-Backbone interact. energy: -1.580 local terms energy: -228.998294 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -54.978 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: 258 Temperature: 1.050000 Total energy: -626.477752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.477752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.477752 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -201.937 Base-Backbone interact. energy: -0.089 local terms energy: -213.552524 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -49.983 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: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -624.016405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.016405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.016405 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -184.647 Base-Backbone interact. energy: -0.470 local terms energy: -213.147781 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -28.854 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -462.297368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.297368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.297368 (E_RNA) where: Base-Base interactions energy: -278.363 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.387 local terms energy: -183.547107 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -505.788678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.788678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.788678 (E_RNA) where: Base-Base interactions energy: -311.319 where: short stacking energy: -151.270 Base-Backbone interact. energy: 0.235 local terms energy: -194.704571 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -377.998573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.998573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.998573 (E_RNA) where: Base-Base interactions energy: -210.121 where: short stacking energy: -118.745 Base-Backbone interact. energy: -1.453 local terms energy: -166.424266 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -26.770 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -345.196915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.196915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.196915 (E_RNA) where: Base-Base interactions energy: -188.550 where: short stacking energy: -100.629 Base-Backbone interact. energy: 0.352 local terms energy: -156.998930 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -12.959 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -202.957297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.957297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.957297 (E_RNA) where: Base-Base interactions energy: -62.860 where: short stacking energy: -54.346 Base-Backbone interact. energy: -0.316 local terms energy: -139.781348 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: 4.706 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -779.136021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.136021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.136021 (E_RNA) where: Base-Base interactions energy: -530.081 where: short stacking energy: -234.540 Base-Backbone interact. energy: -2.438 local terms energy: -246.617056 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -29.628 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -731.326192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.326192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.326192 (E_RNA) where: Base-Base interactions energy: -492.491 where: short stacking energy: -222.187 Base-Backbone interact. energy: 0.158 local terms energy: -238.993745 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -662.786268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.786268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.786268 (E_RNA) where: Base-Base interactions energy: -455.720 where: short stacking energy: -209.024 Base-Backbone interact. energy: 0.478 local terms energy: -207.544193 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -657.141468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.141468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.141468 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -210.926 Base-Backbone interact. energy: -0.798 local terms energy: -225.777166 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -61.366 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -621.395984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.395984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.395984 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -195.060 Base-Backbone interact. energy: -1.603 local terms energy: -216.325984 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -472.467197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.467197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.467197 (E_RNA) where: Base-Base interactions energy: -282.537 where: short stacking energy: -142.711 Base-Backbone interact. energy: -1.154 local terms energy: -188.776338 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -35.723 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -478.050463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.050463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.050463 (E_RNA) where: Base-Base interactions energy: -299.701 where: short stacking energy: -145.093 Base-Backbone interact. energy: 2.231 local terms energy: -180.580451 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -36.015 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: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -379.980461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.980461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980461 (E_RNA) where: Base-Base interactions energy: -214.525 where: short stacking energy: -111.236 Base-Backbone interact. energy: -1.917 local terms energy: -163.539295 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -21.572 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: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -339.068973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.068973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.068973 (E_RNA) where: Base-Base interactions energy: -178.700 where: short stacking energy: -112.697 Base-Backbone interact. energy: -1.935 local terms energy: -158.433719 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -27.566 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: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -207.093513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.093513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.093513 (E_RNA) where: Base-Base interactions energy: -79.564 where: short stacking energy: -74.057 Base-Backbone interact. energy: -0.823 local terms energy: -126.706910 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -781.233644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.233644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.233644 (E_RNA) where: Base-Base interactions energy: -541.657 where: short stacking energy: -234.671 Base-Backbone interact. energy: -1.053 local terms energy: -238.523800 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -67.760 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -731.638081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.638081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.638081 (E_RNA) where: Base-Base interactions energy: -498.848 where: short stacking energy: -218.697 Base-Backbone interact. energy: -1.871 local terms energy: -230.918939 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -59.833 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -677.581344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.581344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.581344 (E_RNA) where: Base-Base interactions energy: -440.811 where: short stacking energy: -214.265 Base-Backbone interact. energy: -0.887 local terms energy: -235.883821 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -632.952549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.952549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.952549 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -201.326 Base-Backbone interact. energy: -1.688 local terms energy: -197.572429 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -627.684362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.684362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.684362 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -208.425 Base-Backbone interact. energy: -0.772 local terms energy: -222.407061 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -60.462 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -404.369505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.369505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.369505 (E_RNA) where: Base-Base interactions energy: -230.871 where: short stacking energy: -133.342 Base-Backbone interact. energy: 0.527 local terms energy: -174.026337 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -25.534 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -432.954755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.954755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.954755 (E_RNA) where: Base-Base interactions energy: -252.174 where: short stacking energy: -138.374 Base-Backbone interact. energy: -1.235 local terms energy: -179.545370 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -369.586178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.586178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.586178 (E_RNA) where: Base-Base interactions energy: -219.379 where: short stacking energy: -119.299 Base-Backbone interact. energy: 2.323 local terms energy: -152.530073 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -273.785557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.785557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.785557 (E_RNA) where: Base-Base interactions energy: -125.946 where: short stacking energy: -72.671 Base-Backbone interact. energy: 1.771 local terms energy: -149.610570 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -32.560 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: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -212.016280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.016280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.016280 (E_RNA) where: Base-Base interactions energy: -79.040 where: short stacking energy: -67.998 Base-Backbone interact. energy: -0.957 local terms energy: -132.019534 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: 0.295 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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -789.978810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.978810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.978810 (E_RNA) where: Base-Base interactions energy: -531.418 where: short stacking energy: -243.378 Base-Backbone interact. energy: -0.539 local terms energy: -258.021845 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -747.762319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.762319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.762319 (E_RNA) where: Base-Base interactions energy: -510.482 where: short stacking energy: -238.083 Base-Backbone interact. energy: 0.820 local terms energy: -238.100317 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -63.234 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -669.974747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.974747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.974747 (E_RNA) where: Base-Base interactions energy: -453.320 where: short stacking energy: -225.629 Base-Backbone interact. energy: -0.904 local terms energy: -215.751246 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -614.571819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.571819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.571819 (E_RNA) where: Base-Base interactions energy: -386.071 where: short stacking energy: -186.285 Base-Backbone interact. energy: 0.793 local terms energy: -229.293297 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -29.372 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -552.875272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.875272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.875272 (E_RNA) where: Base-Base interactions energy: -357.647 where: short stacking energy: -165.996 Base-Backbone interact. energy: 2.736 local terms energy: -197.963893 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -39.946 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -448.520605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.520605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.520605 (E_RNA) where: Base-Base interactions energy: -268.168 where: short stacking energy: -143.287 Base-Backbone interact. energy: -0.303 local terms energy: -180.048908 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -397.049744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.049744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.049744 (E_RNA) where: Base-Base interactions energy: -239.151 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.717 local terms energy: -157.181492 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -28.811 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: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -401.257207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.257207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.257207 (E_RNA) where: Base-Base interactions energy: -236.740 where: short stacking energy: -130.911 Base-Backbone interact. energy: -0.706 local terms energy: -163.811484 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -26.949 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: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -278.618044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.618044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.618044 (E_RNA) where: Base-Base interactions energy: -135.283 where: short stacking energy: -79.015 Base-Backbone interact. energy: -1.148 local terms energy: -142.187754 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -6.199 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -215.140641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.140641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.140641 (E_RNA) where: Base-Base interactions energy: -87.115 where: short stacking energy: -66.095 Base-Backbone interact. energy: -0.808 local terms energy: -127.217154 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -2.695 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -783.578426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.578426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.578426 (E_RNA) where: Base-Base interactions energy: -536.105 where: short stacking energy: -241.267 Base-Backbone interact. energy: -2.395 local terms energy: -245.078609 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -69.437 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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -740.537323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.537323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.537323 (E_RNA) where: Base-Base interactions energy: -515.438 where: short stacking energy: -229.487 Base-Backbone interact. energy: -1.431 local terms energy: -223.668034 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -690.374018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.374018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.374018 (E_RNA) where: Base-Base interactions energy: -459.270 where: short stacking energy: -215.395 Base-Backbone interact. energy: -0.269 local terms energy: -230.835361 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -58.056 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -636.104987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.104987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.104987 (E_RNA) where: Base-Base interactions energy: -400.321 where: short stacking energy: -198.300 Base-Backbone interact. energy: -1.045 local terms energy: -234.739088 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -66.514 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: 262 Temperature: 1.100000 Total energy: -528.886703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.886703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.886703 (E_RNA) where: Base-Base interactions energy: -349.753 where: short stacking energy: -159.026 Base-Backbone interact. energy: 3.458 local terms energy: -182.591778 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -39.316 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -485.876633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.876633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.876633 (E_RNA) where: Base-Base interactions energy: -302.632 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.833 local terms energy: -182.412200 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -36.367 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: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -433.161341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.161341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.161341 (E_RNA) where: Base-Base interactions energy: -252.976 where: short stacking energy: -134.620 Base-Backbone interact. energy: 0.029 local terms energy: -180.214179 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -372.416014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.416014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.416014 (E_RNA) where: Base-Base interactions energy: -205.440 where: short stacking energy: -104.789 Base-Backbone interact. energy: -0.550 local terms energy: -166.425916 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -25.135 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: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -279.978354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.978354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.978354 (E_RNA) where: Base-Base interactions energy: -149.459 where: short stacking energy: -91.188 Base-Backbone interact. energy: -0.619 local terms energy: -129.899961 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -3.544 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -220.675780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.675780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.675780 (E_RNA) where: Base-Base interactions energy: -95.395 where: short stacking energy: -71.097 Base-Backbone interact. energy: 1.394 local terms energy: -126.674490 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -3.776 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -791.511035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.511035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.511035 (E_RNA) where: Base-Base interactions energy: -537.596 where: short stacking energy: -242.568 Base-Backbone interact. energy: -0.265 local terms energy: -253.650194 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -733.065253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.065253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.065253 (E_RNA) where: Base-Base interactions energy: -499.562 where: short stacking energy: -219.255 Base-Backbone interact. energy: -0.859 local terms energy: -232.644051 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -683.389500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.389500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.389500 (E_RNA) where: Base-Base interactions energy: -457.607 where: short stacking energy: -224.187 Base-Backbone interact. energy: -0.177 local terms energy: -225.605412 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -56.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -634.877756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.877756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.877756 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -192.420 Base-Backbone interact. energy: -1.265 local terms energy: -200.735549 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -564.512219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512219 (E_RNA) where: Base-Base interactions energy: -369.965 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.477 local terms energy: -194.070103 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -499.847356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.847356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.847356 (E_RNA) where: Base-Base interactions energy: -293.863 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.555 local terms energy: -205.428787 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -39.341 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -417.491331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.491331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.491331 (E_RNA) where: Base-Base interactions energy: -248.986 where: short stacking energy: -134.376 Base-Backbone interact. energy: 0.093 local terms energy: -168.598211 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -418.563345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.563345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.563345 (E_RNA) where: Base-Base interactions energy: -248.313 where: short stacking energy: -131.878 Base-Backbone interact. energy: -3.001 local terms energy: -167.248512 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -29.393 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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -280.361449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.361449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.361449 (E_RNA) where: Base-Base interactions energy: -142.118 where: short stacking energy: -92.812 Base-Backbone interact. energy: 2.680 local terms energy: -140.923272 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -204.765002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.765002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.765002 (E_RNA) where: Base-Base interactions energy: -78.179 where: short stacking energy: -63.258 Base-Backbone interact. energy: -0.654 local terms energy: -125.931893 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: 6.753 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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -773.432034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.432034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.432034 (E_RNA) where: Base-Base interactions energy: -536.597 where: short stacking energy: -241.670 Base-Backbone interact. energy: -0.435 local terms energy: -236.400317 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -66.055 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: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -744.712176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.712176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.712176 (E_RNA) where: Base-Base interactions energy: -511.124 where: short stacking energy: -230.287 Base-Backbone interact. energy: -1.406 local terms energy: -232.182139 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -65.476 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -648.214062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.214062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.214062 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -207.660 Base-Backbone interact. energy: -0.217 local terms energy: -212.116449 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -51.202 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: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -667.454967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.454967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.454967 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -209.573 Base-Backbone interact. energy: -0.397 local terms energy: -238.049403 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -65.585 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: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -638.338478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.338478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.338478 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -207.318 Base-Backbone interact. energy: 1.217 local terms energy: -192.845037 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -501.984146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.984146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.984146 (E_RNA) where: Base-Base interactions energy: -313.943 where: short stacking energy: -168.142 Base-Backbone interact. energy: -1.395 local terms energy: -186.645587 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -429.339037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.339037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.339037 (E_RNA) where: Base-Base interactions energy: -250.213 where: short stacking energy: -149.352 Base-Backbone interact. energy: 1.007 local terms energy: -180.133790 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -404.869485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.869485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.869485 (E_RNA) where: Base-Base interactions energy: -245.009 where: short stacking energy: -113.505 Base-Backbone interact. energy: -1.140 local terms energy: -158.721198 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -25.524 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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -319.795131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.795131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.795131 (E_RNA) where: Base-Base interactions energy: -166.364 where: short stacking energy: -85.339 Base-Backbone interact. energy: -2.407 local terms energy: -151.024668 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -212.763028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.763028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.763028 (E_RNA) where: Base-Base interactions energy: -99.939 where: short stacking energy: -85.306 Base-Backbone interact. energy: -1.534 local terms energy: -111.290248 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: 7.546 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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -780.473458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.473458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.473458 (E_RNA) where: Base-Base interactions energy: -521.343 where: short stacking energy: -231.023 Base-Backbone interact. energy: 0.131 local terms energy: -259.261701 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -751.675427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.675427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.675427 (E_RNA) where: Base-Base interactions energy: -513.344 where: short stacking energy: -218.857 Base-Backbone interact. energy: -0.444 local terms energy: -237.887268 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -649.986884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.986884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.986884 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -209.332 Base-Backbone interact. energy: -0.877 local terms energy: -209.150737 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -56.314 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: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -660.779132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.779132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.779132 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -207.357 Base-Backbone interact. energy: -0.597 local terms energy: -231.397750 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -58.513 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -654.367947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.367947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.367947 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -192.921 Base-Backbone interact. energy: 0.401 local terms energy: -222.212997 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -495.061272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.061272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.061272 (E_RNA) where: Base-Base interactions energy: -309.590 where: short stacking energy: -146.158 Base-Backbone interact. energy: -0.165 local terms energy: -185.305816 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -32.315 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: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -425.356596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.356596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.356596 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -125.828 Base-Backbone interact. energy: 0.552 local terms energy: -186.043496 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -29.364 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -417.814573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.814573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.814573 (E_RNA) where: Base-Base interactions energy: -262.229 where: short stacking energy: -127.866 Base-Backbone interact. energy: -0.836 local terms energy: -154.749798 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -25.112 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -269.057129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.057129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.057129 (E_RNA) where: Base-Base interactions energy: -136.042 where: short stacking energy: -77.668 Base-Backbone interact. energy: 0.701 local terms energy: -133.716448 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: 4.223 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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -215.717457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.717457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.717457 (E_RNA) where: Base-Base interactions energy: -97.888 where: short stacking energy: -66.739 Base-Backbone interact. energy: -1.603 local terms energy: -116.226031 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: 0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -774.413038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.413038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.413038 (E_RNA) where: Base-Base interactions energy: -533.638 where: short stacking energy: -233.236 Base-Backbone interact. energy: -1.190 local terms energy: -239.585011 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -60.622 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: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -759.926036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.926036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.926036 (E_RNA) where: Base-Base interactions energy: -513.636 where: short stacking energy: -233.094 Base-Backbone interact. energy: -0.656 local terms energy: -245.633627 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -69.087 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -698.828890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.828890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.828890 (E_RNA) where: Base-Base interactions energy: -467.460 where: short stacking energy: -225.658 Base-Backbone interact. energy: -0.606 local terms energy: -230.763458 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -64.899 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -626.054464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.054464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.054464 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -189.566 Base-Backbone interact. energy: -0.287 local terms energy: -201.476323 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -44.790 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -651.224855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.224855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.224855 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -209.639 Base-Backbone interact. energy: -1.512 local terms energy: -215.038857 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -61.618 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -547.117576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.117576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.117576 (E_RNA) where: Base-Base interactions energy: -335.830 where: short stacking energy: -183.338 Base-Backbone interact. energy: -0.869 local terms energy: -210.419177 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -54.337 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: 266 Temperature: 1.200000 Total energy: -450.155895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.155895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.155895 (E_RNA) where: Base-Base interactions energy: -291.409 where: short stacking energy: -155.673 Base-Backbone interact. energy: 0.834 local terms energy: -159.581060 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -22.738 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -392.858680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.858680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.858680 (E_RNA) where: Base-Base interactions energy: -233.666 where: short stacking energy: -133.732 Base-Backbone interact. energy: 2.581 local terms energy: -161.773079 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -31.211 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -301.578531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.578531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.578531 (E_RNA) where: Base-Base interactions energy: -162.425 where: short stacking energy: -105.142 Base-Backbone interact. energy: 0.791 local terms energy: -139.944454 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -218.128860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.128860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.128860 (E_RNA) where: Base-Base interactions energy: -112.589 where: short stacking energy: -80.593 Base-Backbone interact. energy: -1.514 local terms energy: -104.025448 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: 5.654 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: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -786.168101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.168101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.168101 (E_RNA) where: Base-Base interactions energy: -547.116 where: short stacking energy: -246.392 Base-Backbone interact. energy: 0.003 local terms energy: -239.054807 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -64.556 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: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -750.868230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.868230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.868230 (E_RNA) where: Base-Base interactions energy: -505.123 where: short stacking energy: -222.083 Base-Backbone interact. energy: -0.349 local terms energy: -245.396372 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -66.867 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: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -710.634556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.634556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.634556 (E_RNA) where: Base-Base interactions energy: -488.931 where: short stacking energy: -237.196 Base-Backbone interact. energy: -1.132 local terms energy: -220.571316 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -65.672 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: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -673.126662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.126662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.126662 (E_RNA) where: Base-Base interactions energy: -448.024 where: short stacking energy: -220.999 Base-Backbone interact. energy: -0.477 local terms energy: -224.625638 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -591.375215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375215 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -195.795 Base-Backbone interact. energy: -2.085 local terms energy: -189.538531 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -513.221454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.221454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.221454 (E_RNA) where: Base-Base interactions energy: -329.032 where: short stacking energy: -158.444 Base-Backbone interact. energy: -1.392 local terms energy: -182.797161 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -43.457 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: 267 Temperature: 1.200000 Total energy: -456.701410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.701410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.701410 (E_RNA) where: Base-Base interactions energy: -283.840 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.264 local terms energy: -172.597416 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -423.538161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.538161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.538161 (E_RNA) where: Base-Base interactions energy: -245.729 where: short stacking energy: -136.468 Base-Backbone interact. energy: 4.398 local terms energy: -182.207044 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -287.528692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.528692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.528692 (E_RNA) where: Base-Base interactions energy: -133.706 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.876 local terms energy: -152.946838 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -12.370 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: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -208.286143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.286143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.286143 (E_RNA) where: Base-Base interactions energy: -81.556 where: short stacking energy: -63.579 Base-Backbone interact. energy: -0.967 local terms energy: -125.763263 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -776.561626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.561626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.561626 (E_RNA) where: Base-Base interactions energy: -532.467 where: short stacking energy: -240.813 Base-Backbone interact. energy: -0.702 local terms energy: -243.391897 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -65.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -725.291434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.291434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.291434 (E_RNA) where: Base-Base interactions energy: -496.980 where: short stacking energy: -213.135 Base-Backbone interact. energy: -2.320 local terms energy: -225.990993 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -57.457 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: 268 Temperature: 1.000000 Total energy: -694.590090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.590090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.590090 (E_RNA) where: Base-Base interactions energy: -468.502 where: short stacking energy: -206.382 Base-Backbone interact. energy: -1.391 local terms energy: -224.697170 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -64.162 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: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -672.658161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.658161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.658161 (E_RNA) where: Base-Base interactions energy: -464.971 where: short stacking energy: -221.853 Base-Backbone interact. energy: -0.671 local terms energy: -207.016342 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -53.507 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: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -578.450679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450679 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -179.035 Base-Backbone interact. energy: 0.236 local terms energy: -200.284878 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -41.883 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -544.495018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.495018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.495018 (E_RNA) where: Base-Base interactions energy: -350.879 where: short stacking energy: -176.834 Base-Backbone interact. energy: -0.653 local terms energy: -192.962522 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -40.935 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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -425.524014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.524014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.524014 (E_RNA) where: Base-Base interactions energy: -263.309 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.434 local terms energy: -161.781887 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -20.707 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: 268 Temperature: 1.250000 Total energy: -399.235494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.235494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.235494 (E_RNA) where: Base-Base interactions energy: -243.769 where: short stacking energy: -130.238 Base-Backbone interact. energy: 1.385 local terms energy: -156.851338 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -25.874 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -294.781347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.781347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.781347 (E_RNA) where: Base-Base interactions energy: -146.018 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.395 local terms energy: -148.368761 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -12.106 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -196.380324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.380324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.380324 (E_RNA) where: Base-Base interactions energy: -88.644 where: short stacking energy: -86.034 Base-Backbone interact. energy: -0.323 local terms energy: -107.413372 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -0.328 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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -782.299986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.299986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.299986 (E_RNA) where: Base-Base interactions energy: -536.395 where: short stacking energy: -236.193 Base-Backbone interact. energy: 1.473 local terms energy: -247.378116 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -62.324 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -754.663114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.663114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.663114 (E_RNA) where: Base-Base interactions energy: -510.965 where: short stacking energy: -234.339 Base-Backbone interact. energy: -0.953 local terms energy: -242.745827 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -33.556 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -711.708773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.708773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.708773 (E_RNA) where: Base-Base interactions energy: -476.117 where: short stacking energy: -231.670 Base-Backbone interact. energy: -0.058 local terms energy: -235.533979 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -72.648 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -670.274610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.274610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.274610 (E_RNA) where: Base-Base interactions energy: -450.203 where: short stacking energy: -216.463 Base-Backbone interact. energy: 0.897 local terms energy: -220.968582 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -62.761 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: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -570.045099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.045099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045099 (E_RNA) where: Base-Base interactions energy: -362.525 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.720 local terms energy: -206.799463 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -547.484370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.484370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.484370 (E_RNA) where: Base-Base interactions energy: -346.601 where: short stacking energy: -184.462 Base-Backbone interact. energy: -0.409 local terms energy: -200.474007 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -42.353 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -466.968762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.968762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.968762 (E_RNA) where: Base-Base interactions energy: -286.345 where: short stacking energy: -127.042 Base-Backbone interact. energy: -2.469 local terms energy: -178.155059 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -33.636 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -407.931373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.931373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.931373 (E_RNA) where: Base-Base interactions energy: -246.381 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.382 local terms energy: -161.168794 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -21.484 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -283.703234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.703234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.703234 (E_RNA) where: Base-Base interactions energy: -141.297 where: short stacking energy: -83.340 Base-Backbone interact. energy: 1.559 local terms energy: -143.964869 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -197.844215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.844215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.844215 (E_RNA) where: Base-Base interactions energy: -79.113 where: short stacking energy: -71.626 Base-Backbone interact. energy: -0.187 local terms energy: -118.543652 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: 1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -780.196800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.196800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.196800 (E_RNA) where: Base-Base interactions energy: -548.018 where: short stacking energy: -237.505 Base-Backbone interact. energy: -1.238 local terms energy: -230.941124 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -69.429 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: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -754.552093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.552093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.552093 (E_RNA) where: Base-Base interactions energy: -516.214 where: short stacking energy: -233.620 Base-Backbone interact. energy: -1.761 local terms energy: -236.577094 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -672.333319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.333319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.333319 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -202.435 Base-Backbone interact. energy: -0.224 local terms energy: -230.602193 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -67.056 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: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -687.579164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.579164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.579164 (E_RNA) where: Base-Base interactions energy: -455.633 where: short stacking energy: -233.564 Base-Backbone interact. energy: -1.134 local terms energy: -230.812315 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -66.586 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -565.988851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988851 (E_RNA) where: Base-Base interactions energy: -356.994 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.228 local terms energy: -208.767418 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -49.329 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: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -564.203988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.203988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203988 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -188.323 Base-Backbone interact. energy: 0.112 local terms energy: -200.506856 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -447.351372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.351372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.351372 (E_RNA) where: Base-Base interactions energy: -288.859 where: short stacking energy: -132.273 Base-Backbone interact. energy: 2.930 local terms energy: -161.422170 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -417.717344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.717344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.717344 (E_RNA) where: Base-Base interactions energy: -239.201 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.512 local terms energy: -178.004959 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -325.009097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.009097 (E_RNA) where: Base-Base interactions energy: -184.032 where: short stacking energy: -97.564 Base-Backbone interact. energy: -0.951 local terms energy: -140.025554 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -231.772350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.772350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.772350 (E_RNA) where: Base-Base interactions energy: -104.950 where: short stacking energy: -68.083 Base-Backbone interact. energy: -1.493 local terms energy: -125.329477 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: 0.513 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -794.033929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.033929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.033929 (E_RNA) where: Base-Base interactions energy: -555.387 where: short stacking energy: -244.881 Base-Backbone interact. energy: 4.132 local terms energy: -242.778393 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -70.197 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -746.433165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.433165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.433165 (E_RNA) where: Base-Base interactions energy: -511.467 where: short stacking energy: -223.671 Base-Backbone interact. energy: -1.535 local terms energy: -233.431445 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -63.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -657.363758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.363758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.363758 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -221.566 Base-Backbone interact. energy: -0.489 local terms energy: -237.469240 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -678.155573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.155573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.155573 (E_RNA) where: Base-Base interactions energy: -447.496 where: short stacking energy: -218.792 Base-Backbone interact. energy: -1.005 local terms energy: -229.654722 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -591.661776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661776 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -184.526 Base-Backbone interact. energy: -1.698 local terms energy: -191.761967 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -47.954 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: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -516.402006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.402006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.402006 (E_RNA) where: Base-Base interactions energy: -328.285 where: short stacking energy: -169.016 Base-Backbone interact. energy: 1.616 local terms energy: -189.732845 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -35.454 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -434.093281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.093281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.093281 (E_RNA) where: Base-Base interactions energy: -257.869 where: short stacking energy: -125.491 Base-Backbone interact. energy: -2.249 local terms energy: -173.976129 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -24.571 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -340.086629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.086629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.086629 (E_RNA) where: Base-Base interactions energy: -175.072 where: short stacking energy: -113.466 Base-Backbone interact. energy: -1.907 local terms energy: -163.107438 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -382.990161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.990161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.990161 (E_RNA) where: Base-Base interactions energy: -240.206 where: short stacking energy: -105.421 Base-Backbone interact. energy: -2.526 local terms energy: -140.258380 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -14.293 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -207.521159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.521159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.521159 (E_RNA) where: Base-Base interactions energy: -92.504 where: short stacking energy: -79.910 Base-Backbone interact. energy: 1.691 local terms energy: -116.708479 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: 2.118 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -766.264275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.264275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.264275 (E_RNA) where: Base-Base interactions energy: -518.907 where: short stacking energy: -229.445 Base-Backbone interact. energy: -1.511 local terms energy: -245.845576 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -755.124825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.124825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.124825 (E_RNA) where: Base-Base interactions energy: -517.662 where: short stacking energy: -234.104 Base-Backbone interact. energy: -0.762 local terms energy: -236.701174 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -680.010496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.010496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.010496 (E_RNA) where: Base-Base interactions energy: -455.836 where: short stacking energy: -224.509 Base-Backbone interact. energy: 0.445 local terms energy: -224.619772 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -613.531510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.531510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.531510 (E_RNA) where: Base-Base interactions energy: -398.041 where: short stacking energy: -204.455 Base-Backbone interact. energy: -0.781 local terms energy: -214.708867 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -31.163 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: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -589.918754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.918754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.918754 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -193.480 Base-Backbone interact. energy: -0.014 local terms energy: -194.242973 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -52.295 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: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -513.617722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.617722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.617722 (E_RNA) where: Base-Base interactions energy: -317.169 where: short stacking energy: -161.595 Base-Backbone interact. energy: -1.597 local terms energy: -194.852195 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -30.298 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -454.202344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.202344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.202344 (E_RNA) where: Base-Base interactions energy: -269.526 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.388 local terms energy: -184.288361 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -30.475 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -294.337499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.337499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.337499 (E_RNA) where: Base-Base interactions energy: -162.506 where: short stacking energy: -96.412 Base-Backbone interact. energy: -0.342 local terms energy: -131.489546 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -17.656 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -384.589908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.589908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.589908 (E_RNA) where: Base-Base interactions energy: -233.988 where: short stacking energy: -122.487 Base-Backbone interact. energy: -1.563 local terms energy: -149.039033 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -234.123119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.123119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.123119 (E_RNA) where: Base-Base interactions energy: -105.448 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.553 local terms energy: -128.121532 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -756.919348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.919348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.919348 (E_RNA) where: Base-Base interactions energy: -518.674 where: short stacking energy: -223.050 Base-Backbone interact. energy: -1.072 local terms energy: -237.173514 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -762.963351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.963351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.963351 (E_RNA) where: Base-Base interactions energy: -522.109 where: short stacking energy: -232.572 Base-Backbone interact. energy: 2.420 local terms energy: -243.274469 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -65.200 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -686.400292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.400292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.400292 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -216.935 Base-Backbone interact. energy: -0.779 local terms energy: -248.762944 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -69.779 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: 273 Temperature: 1.050000 Total energy: -629.160162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.160162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.160162 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -194.777 Base-Backbone interact. energy: -0.591 local terms energy: -205.307659 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -52.300 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -552.932591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.932591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932591 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -174.700 Base-Backbone interact. energy: 1.256 local terms energy: -206.528474 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -51.349 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -561.681631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.681631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.681631 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -167.136 Base-Backbone interact. energy: 0.013 local terms energy: -190.505039 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -436.283964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.283964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.283964 (E_RNA) where: Base-Base interactions energy: -265.964 where: short stacking energy: -145.523 Base-Backbone interact. energy: -1.527 local terms energy: -168.792643 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -27.778 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: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -412.051066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.051066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.051066 (E_RNA) where: Base-Base interactions energy: -254.457 where: short stacking energy: -121.332 Base-Backbone interact. energy: -2.441 local terms energy: -155.153707 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -13.366 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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -300.750963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.750963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.750963 (E_RNA) where: Base-Base interactions energy: -168.236 where: short stacking energy: -100.600 Base-Backbone interact. energy: -1.511 local terms energy: -131.004451 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -203.329903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.329903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.329903 (E_RNA) where: Base-Base interactions energy: -83.475 where: short stacking energy: -74.932 Base-Backbone interact. energy: 2.100 local terms energy: -121.955338 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -764.042755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.042755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.042755 (E_RNA) where: Base-Base interactions energy: -526.995 where: short stacking energy: -235.799 Base-Backbone interact. energy: -0.316 local terms energy: -236.732123 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -36.904 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: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -752.256684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.256684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.256684 (E_RNA) where: Base-Base interactions energy: -513.347 where: short stacking energy: -235.975 Base-Backbone interact. energy: -1.098 local terms energy: -237.810701 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -64.923 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -683.827722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.827722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.827722 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -209.636 Base-Backbone interact. energy: -0.643 local terms energy: -246.336041 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -616.122155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.122155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.122155 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -182.196 Base-Backbone interact. energy: -0.760 local terms energy: -226.397262 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -52.002 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: 274 Temperature: 1.100000 Total energy: -558.909405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.909405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.909405 (E_RNA) where: Base-Base interactions energy: -357.826 where: short stacking energy: -174.651 Base-Backbone interact. energy: -1.712 local terms energy: -199.372098 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -38.121 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -485.569878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.569878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.569878 (E_RNA) where: Base-Base interactions energy: -307.374 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.591 local terms energy: -177.605412 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -28.900 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: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -414.550672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.550672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.550672 (E_RNA) where: Base-Base interactions energy: -256.396 where: short stacking energy: -114.468 Base-Backbone interact. energy: 0.238 local terms energy: -158.392902 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -17.504 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: 274 Temperature: 1.250000 Total energy: -389.702869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.702869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.702869 (E_RNA) where: Base-Base interactions energy: -233.723 where: short stacking energy: -112.959 Base-Backbone interact. energy: -2.392 local terms energy: -153.587865 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -20.909 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -284.696832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.696832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.696832 (E_RNA) where: Base-Base interactions energy: -134.525 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.659 local terms energy: -149.513542 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -1.707 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: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -220.131960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.131960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131960 (E_RNA) where: Base-Base interactions energy: -88.761 where: short stacking energy: -77.249 Base-Backbone interact. energy: -1.377 local terms energy: -129.994301 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -758.965959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.965959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.965959 (E_RNA) where: Base-Base interactions energy: -510.875 where: short stacking energy: -226.837 Base-Backbone interact. energy: -1.019 local terms energy: -247.071967 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -66.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -690.090365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.090365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.090365 (E_RNA) where: Base-Base interactions energy: -448.095 where: short stacking energy: -233.118 Base-Backbone interact. energy: -0.086 local terms energy: -241.909506 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -733.932734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.932734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.932734 (E_RNA) where: Base-Base interactions energy: -508.742 where: short stacking energy: -232.644 Base-Backbone interact. energy: -0.374 local terms energy: -224.817411 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -67.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -623.773272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.773272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.773272 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -194.356 Base-Backbone interact. energy: -0.386 local terms energy: -204.241255 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -48.232 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: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -529.179683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.179683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179683 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -167.783 Base-Backbone interact. energy: 0.122 local terms energy: -172.346137 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -443.460473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.460473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.460473 (E_RNA) where: Base-Base interactions energy: -253.770 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.268 local terms energy: -189.422261 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -487.232495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.232495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.232495 (E_RNA) where: Base-Base interactions energy: -309.469 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.544 local terms energy: -177.219881 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -36.723 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: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -406.746361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.746361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.746361 (E_RNA) where: Base-Base interactions energy: -250.981 where: short stacking energy: -124.921 Base-Backbone interact. energy: 0.350 local terms energy: -156.115950 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -20.722 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -288.950956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.950956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.950956 (E_RNA) where: Base-Base interactions energy: -143.468 where: short stacking energy: -78.621 Base-Backbone interact. energy: -0.013 local terms energy: -145.470009 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -218.693019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.693019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.693019 (E_RNA) where: Base-Base interactions energy: -85.475 where: short stacking energy: -73.644 Base-Backbone interact. energy: 0.326 local terms energy: -133.544034 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -2.926 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: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -770.033637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.033637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.033637 (E_RNA) where: Base-Base interactions energy: -523.656 where: short stacking energy: -243.415 Base-Backbone interact. energy: -0.304 local terms energy: -246.073521 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -69.904 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -699.861572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.861572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.861572 (E_RNA) where: Base-Base interactions energy: -457.928 where: short stacking energy: -230.300 Base-Backbone interact. energy: -0.055 local terms energy: -241.878356 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -65.883 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: 276 Temperature: 1.000000 Total energy: -720.379961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.379961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.379961 (E_RNA) where: Base-Base interactions energy: -494.133 where: short stacking energy: -224.417 Base-Backbone interact. energy: -0.873 local terms energy: -225.373814 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -632.351595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.351595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.351595 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -193.138 Base-Backbone interact. energy: -0.224 local terms energy: -217.866222 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -34.433 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -556.470450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470450 (E_RNA) where: Base-Base interactions energy: -349.362 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.504 local terms energy: -206.604720 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -42.806 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: 276 Temperature: 1.150000 Total energy: -488.117447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.117447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.117447 (E_RNA) where: Base-Base interactions energy: -316.841 where: short stacking energy: -151.584 Base-Backbone interact. energy: -2.002 local terms energy: -169.274874 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -483.102060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.102060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.102060 (E_RNA) where: Base-Base interactions energy: -301.468 where: short stacking energy: -147.351 Base-Backbone interact. energy: 1.159 local terms energy: -182.792825 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -33.924 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -442.450890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.450890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.450890 (E_RNA) where: Base-Base interactions energy: -269.340 where: short stacking energy: -127.854 Base-Backbone interact. energy: -2.179 local terms energy: -170.932139 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -312.471276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.471276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.471276 (E_RNA) where: Base-Base interactions energy: -157.047 where: short stacking energy: -81.777 Base-Backbone interact. energy: -1.458 local terms energy: -153.966156 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -231.931103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.931103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.931103 (E_RNA) where: Base-Base interactions energy: -86.904 where: short stacking energy: -65.548 Base-Backbone interact. energy: 0.374 local terms energy: -145.400620 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -773.361039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.361039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.361039 (E_RNA) where: Base-Base interactions energy: -516.894 where: short stacking energy: -239.249 Base-Backbone interact. energy: -1.747 local terms energy: -254.719673 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -32.606 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: 277 Temperature: 0.950000 Total energy: -752.062835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.062835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.062835 (E_RNA) where: Base-Base interactions energy: -510.941 where: short stacking energy: -230.738 Base-Backbone interact. energy: -0.300 local terms energy: -240.821661 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -69.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -689.497813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.497813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.497813 (E_RNA) where: Base-Base interactions energy: -474.109 where: short stacking energy: -220.974 Base-Backbone interact. energy: -0.180 local terms energy: -215.209288 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -640.991514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.991514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.991514 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -202.485 Base-Backbone interact. energy: -0.169 local terms energy: -219.178833 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -38.533 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: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -596.525181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.525181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525181 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -182.876 Base-Backbone interact. energy: -0.256 local terms energy: -202.387375 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -513.743440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.743440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.743440 (E_RNA) where: Base-Base interactions energy: -325.623 where: short stacking energy: -163.868 Base-Backbone interact. energy: 1.461 local terms energy: -189.581429 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -36.308 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -492.869644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.869644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.869644 (E_RNA) where: Base-Base interactions energy: -320.648 where: short stacking energy: -149.921 Base-Backbone interact. energy: 3.252 local terms energy: -175.474407 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -395.809383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.809383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.809383 (E_RNA) where: Base-Base interactions energy: -228.006 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.395 local terms energy: -167.408267 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -29.309 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: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -311.235283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.235283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.235283 (E_RNA) where: Base-Base interactions energy: -167.824 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.001 local terms energy: -143.409995 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -12.150 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: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -217.627974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.627974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.627974 (E_RNA) where: Base-Base interactions energy: -97.967 where: short stacking energy: -82.434 Base-Backbone interact. energy: 0.208 local terms energy: -119.868493 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: 3.181 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: 278 Temperature: 0.900000 Total energy: -764.783988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.783988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.783988 (E_RNA) where: Base-Base interactions energy: -522.270 where: short stacking energy: -238.012 Base-Backbone interact. energy: -2.467 local terms energy: -240.047009 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -66.722 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -754.082500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.082500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.082500 (E_RNA) where: Base-Base interactions energy: -529.415 where: short stacking energy: -222.107 Base-Backbone interact. energy: -1.651 local terms energy: -223.016253 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -59.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -692.468335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.468335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.468335 (E_RNA) where: Base-Base interactions energy: -462.825 where: short stacking energy: -209.132 Base-Backbone interact. energy: -0.269 local terms energy: -229.374388 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -56.144 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: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -645.986561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.986561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.986561 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -209.337 Base-Backbone interact. energy: -0.191 local terms energy: -226.941583 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -610.287394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.287394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.287394 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -185.420 Base-Backbone interact. energy: -0.732 local terms energy: -218.974659 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -47.171 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -520.534364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.534364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.534364 (E_RNA) where: Base-Base interactions energy: -321.550 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.308 local terms energy: -198.676380 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -44.335 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -522.550503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.550503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.550503 (E_RNA) where: Base-Base interactions energy: -349.369 where: short stacking energy: -134.476 Base-Backbone interact. energy: -1.332 local terms energy: -171.849086 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -386.574383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.574383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.574383 (E_RNA) where: Base-Base interactions energy: -230.666 where: short stacking energy: -126.780 Base-Backbone interact. energy: 1.166 local terms energy: -157.074804 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -338.405276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.405276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.405276 (E_RNA) where: Base-Base interactions energy: -180.192 where: short stacking energy: -106.217 Base-Backbone interact. energy: -0.877 local terms energy: -157.336502 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -18.936 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: 278 Temperature: 1.350000 Total energy: -225.361603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.361603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.361603 (E_RNA) where: Base-Base interactions energy: -82.899 where: short stacking energy: -76.659 Base-Backbone interact. energy: -1.455 local terms energy: -141.007804 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: 0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -765.420845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.420845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.420845 (E_RNA) where: Base-Base interactions energy: -514.890 where: short stacking energy: -233.292 Base-Backbone interact. energy: -1.616 local terms energy: -248.915512 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -747.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.180402 (E_RNA) where: Base-Base interactions energy: -512.129 where: short stacking energy: -223.562 Base-Backbone interact. energy: -0.508 local terms energy: -234.543933 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -60.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -705.381536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.381536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.381536 (E_RNA) where: Base-Base interactions energy: -479.755 where: short stacking energy: -207.953 Base-Backbone interact. energy: -1.423 local terms energy: -224.203581 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -60.169 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -608.000515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.000515 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -198.103 Base-Backbone interact. energy: 1.690 local terms energy: -219.244736 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -617.767625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.767625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.767625 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -201.263 Base-Backbone interact. energy: -3.715 local terms energy: -207.847923 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -560.308044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308044 (E_RNA) where: Base-Base interactions energy: -369.111 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.132 local terms energy: -191.065368 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -44.779 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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -501.350659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.350659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.350659 (E_RNA) where: Base-Base interactions energy: -303.851 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.502 local terms energy: -196.998069 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -37.652 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: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -368.905839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.905839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.905839 (E_RNA) where: Base-Base interactions energy: -210.437 where: short stacking energy: -122.662 Base-Backbone interact. energy: 1.633 local terms energy: -160.101478 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -19.300 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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -381.027923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.027923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.027923 (E_RNA) where: Base-Base interactions energy: -223.730 where: short stacking energy: -117.729 Base-Backbone interact. energy: 0.217 local terms energy: -157.515034 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -31.134 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: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -213.014413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.014413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.014413 (E_RNA) where: Base-Base interactions energy: -82.254 where: short stacking energy: -67.942 Base-Backbone interact. energy: -0.245 local terms energy: -130.515411 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: 1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -764.700607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.700607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.700607 (E_RNA) where: Base-Base interactions energy: -509.554 where: short stacking energy: -224.621 Base-Backbone interact. energy: -1.594 local terms energy: -253.553221 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -61.663 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: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -757.778987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.778987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.778987 (E_RNA) where: Base-Base interactions energy: -519.362 where: short stacking energy: -236.772 Base-Backbone interact. energy: -1.446 local terms energy: -236.971539 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -672.129542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.129542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.129542 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -199.607 Base-Backbone interact. energy: -0.141 local terms energy: -230.756400 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -59.606 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -628.266113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.266113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.266113 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -210.634 Base-Backbone interact. energy: -0.542 local terms energy: -216.597455 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -55.575 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -607.548394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.548394 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -196.117 Base-Backbone interact. energy: -0.328 local terms energy: -195.461715 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -51.244 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: 280 Temperature: 1.150000 Total energy: -496.543520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.543520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.543520 (E_RNA) where: Base-Base interactions energy: -330.325 where: short stacking energy: -146.052 Base-Backbone interact. energy: -4.004 local terms energy: -162.214983 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -22.038 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: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -467.571523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.571523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.571523 (E_RNA) where: Base-Base interactions energy: -290.372 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.628 local terms energy: -176.571337 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -364.304511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.304511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.304511 (E_RNA) where: Base-Base interactions energy: -202.682 where: short stacking energy: -112.986 Base-Backbone interact. energy: -1.234 local terms energy: -160.388026 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -27.042 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -403.106719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.106719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.106719 (E_RNA) where: Base-Base interactions energy: -230.611 where: short stacking energy: -127.478 Base-Backbone interact. energy: 1.696 local terms energy: -174.191500 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -30.925 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -197.634109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.634109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.634109 (E_RNA) where: Base-Base interactions energy: -72.002 where: short stacking energy: -63.218 Base-Backbone interact. energy: 1.588 local terms energy: -127.219520 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: 7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -771.647096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.647096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.647096 (E_RNA) where: Base-Base interactions energy: -527.896 where: short stacking energy: -237.794 Base-Backbone interact. energy: -1.088 local terms energy: -242.663928 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -64.002 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: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -747.567170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.567170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.567170 (E_RNA) where: Base-Base interactions energy: -509.794 where: short stacking energy: -228.699 Base-Backbone interact. energy: -0.265 local terms energy: -237.508126 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -636.292179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.292179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.292179 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -201.746 Base-Backbone interact. energy: -1.422 local terms energy: -218.859088 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -56.772 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -660.344879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.344879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.344879 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -193.741 Base-Backbone interact. energy: -0.340 local terms energy: -216.386505 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -44.769 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -599.699590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.699590 (E_RNA) where: Base-Base interactions energy: -407.356 where: short stacking energy: -174.647 Base-Backbone interact. energy: -1.827 local terms energy: -190.516815 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -42.597 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: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -487.010403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.010403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.010403 (E_RNA) where: Base-Base interactions energy: -310.963 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.192 local terms energy: -175.855835 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -38.869 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: 281 Temperature: 1.200000 Total energy: -457.624664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.624664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.624664 (E_RNA) where: Base-Base interactions energy: -280.273 where: short stacking energy: -133.984 Base-Backbone interact. energy: -1.340 local terms energy: -176.011067 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -390.442354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.442354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.442354 (E_RNA) where: Base-Base interactions energy: -214.390 where: short stacking energy: -103.330 Base-Backbone interact. energy: -0.532 local terms energy: -175.521109 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -18.511 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: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -378.657566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.657566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.657566 (E_RNA) where: Base-Base interactions energy: -223.330 where: short stacking energy: -115.501 Base-Backbone interact. energy: 1.079 local terms energy: -156.406914 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -14.324 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -232.651978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.651978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.651978 (E_RNA) where: Base-Base interactions energy: -102.086 where: short stacking energy: -67.040 Base-Backbone interact. energy: 0.205 local terms energy: -130.770539 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: 0.854 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -772.028600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.028600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.028600 (E_RNA) where: Base-Base interactions energy: -537.414 where: short stacking energy: -241.945 Base-Backbone interact. energy: -1.010 local terms energy: -233.604795 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -743.688476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.688476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.688476 (E_RNA) where: Base-Base interactions energy: -504.584 where: short stacking energy: -235.537 Base-Backbone interact. energy: -1.385 local terms energy: -237.719703 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -660.152956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.152956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.152956 (E_RNA) where: Base-Base interactions energy: -451.954 where: short stacking energy: -224.048 Base-Backbone interact. energy: -2.587 local terms energy: -205.612704 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -33.366 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: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -626.503678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.503678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.503678 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -195.881 Base-Backbone interact. energy: -1.175 local terms energy: -219.317760 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -56.365 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -622.197187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.197187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.197187 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -182.903 Base-Backbone interact. energy: -1.274 local terms energy: -206.150464 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -484.831495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.831495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.831495 (E_RNA) where: Base-Base interactions energy: -300.101 where: short stacking energy: -128.448 Base-Backbone interact. energy: -1.133 local terms energy: -183.597166 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -36.180 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -420.533806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.533806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.533806 (E_RNA) where: Base-Base interactions energy: -241.813 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.414 local terms energy: -178.307416 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -31.466 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -407.470478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.470478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.470478 (E_RNA) where: Base-Base interactions energy: -241.057 where: short stacking energy: -121.639 Base-Backbone interact. energy: 1.506 local terms energy: -167.918743 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -26.170 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: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -311.563436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.563436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.563436 (E_RNA) where: Base-Base interactions energy: -147.823 where: short stacking energy: -88.214 Base-Backbone interact. energy: 1.330 local terms energy: -165.069719 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -243.079755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.079755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.079755 (E_RNA) where: Base-Base interactions energy: -99.839 where: short stacking energy: -88.142 Base-Backbone interact. energy: 3.071 local terms energy: -146.311437 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -4.764 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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -763.795878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.795878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.795878 (E_RNA) where: Base-Base interactions energy: -519.282 where: short stacking energy: -239.679 Base-Backbone interact. energy: -0.036 local terms energy: -244.478521 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -68.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -750.559809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.559809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.559809 (E_RNA) where: Base-Base interactions energy: -502.989 where: short stacking energy: -224.004 Base-Backbone interact. energy: -0.693 local terms energy: -246.877536 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -63.200 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: 283 Temperature: 1.000000 Total energy: -657.212470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.212470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.212470 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -209.199 Base-Backbone interact. energy: -2.634 local terms energy: -215.149688 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -55.067 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: 283 Temperature: 1.050000 Total energy: -622.512816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.512816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.512816 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -194.618 Base-Backbone interact. energy: -0.793 local terms energy: -206.612443 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -49.146 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -628.714310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.714310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.714310 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -185.128 Base-Backbone interact. energy: -0.210 local terms energy: -210.700809 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -28.684 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -500.211645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.211645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.211645 (E_RNA) where: Base-Base interactions energy: -310.574 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.941 local terms energy: -188.697200 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -425.428045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.428045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.428045 (E_RNA) where: Base-Base interactions energy: -241.871 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.989 local terms energy: -182.567613 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -30.814 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -346.158607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.158607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.158607 (E_RNA) where: Base-Base interactions energy: -175.616 where: short stacking energy: -106.414 Base-Backbone interact. energy: -0.913 local terms energy: -169.628778 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -17.223 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -332.280237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.280237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.280237 (E_RNA) where: Base-Base interactions energy: -183.388 where: short stacking energy: -96.427 Base-Backbone interact. energy: 1.934 local terms energy: -150.826365 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -209.001809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.001809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.001809 (E_RNA) where: Base-Base interactions energy: -85.870 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.358 local terms energy: -122.774070 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -11.035 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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -758.908471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.908471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.908471 (E_RNA) where: Base-Base interactions energy: -511.689 where: short stacking energy: -236.816 Base-Backbone interact. energy: -0.409 local terms energy: -246.810108 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -64.133 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: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -737.303591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.303591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.303591 (E_RNA) where: Base-Base interactions energy: -502.254 where: short stacking energy: -224.664 Base-Backbone interact. energy: -1.027 local terms energy: -234.021934 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -662.341959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.341959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.341959 (E_RNA) where: Base-Base interactions energy: -452.362 where: short stacking energy: -208.572 Base-Backbone interact. energy: -1.221 local terms energy: -208.759750 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -647.231965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.231965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.231965 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -212.704 Base-Backbone interact. energy: -0.268 local terms energy: -219.669327 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -616.355538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.355538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.355538 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -181.199 Base-Backbone interact. energy: -1.502 local terms energy: -215.368092 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -500.432718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.432718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432718 (E_RNA) where: Base-Base interactions energy: -325.209 where: short stacking energy: -153.418 Base-Backbone interact. energy: -1.105 local terms energy: -174.119061 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -411.628950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.628950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.628950 (E_RNA) where: Base-Base interactions energy: -235.001 where: short stacking energy: -136.069 Base-Backbone interact. energy: 0.621 local terms energy: -177.248003 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -22.630 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: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -354.201287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.201287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.201287 (E_RNA) where: Base-Base interactions energy: -198.549 where: short stacking energy: -108.062 Base-Backbone interact. energy: 3.384 local terms energy: -159.035794 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -379.111183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.111183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.111183 (E_RNA) where: Base-Base interactions energy: -235.210 where: short stacking energy: -104.658 Base-Backbone interact. energy: -1.283 local terms energy: -142.618165 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -276.929155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.929155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.929155 (E_RNA) where: Base-Base interactions energy: -127.853 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.280 local terms energy: -148.796343 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -765.227003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.227003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.227003 (E_RNA) where: Base-Base interactions energy: -512.776 where: short stacking energy: -239.527 Base-Backbone interact. energy: -0.851 local terms energy: -251.600210 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -67.748 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: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -763.030972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.030972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.030972 (E_RNA) where: Base-Base interactions energy: -532.614 where: short stacking energy: -239.302 Base-Backbone interact. energy: -0.325 local terms energy: -230.091484 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -69.409 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -673.030412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.030412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.030412 (E_RNA) where: Base-Base interactions energy: -450.968 where: short stacking energy: -201.652 Base-Backbone interact. energy: -0.865 local terms energy: -221.196991 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -24.931 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -657.225918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.225918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.225918 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -218.618 Base-Backbone interact. energy: -1.799 local terms energy: -222.735087 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -59.231 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: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -616.551895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.551895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.551895 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -195.068 Base-Backbone interact. energy: -0.626 local terms energy: -215.271428 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -465.511026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.511026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.511026 (E_RNA) where: Base-Base interactions energy: -284.237 where: short stacking energy: -144.314 Base-Backbone interact. energy: -1.075 local terms energy: -180.198738 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -28.095 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -468.976453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.976453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.976453 (E_RNA) where: Base-Base interactions energy: -294.326 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.926 local terms energy: -173.724380 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -31.286 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -350.702194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.702194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.702194 (E_RNA) where: Base-Base interactions energy: -212.715 where: short stacking energy: -104.899 Base-Backbone interact. energy: 0.360 local terms energy: -138.346531 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.632 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: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -348.109996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.109996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.109996 (E_RNA) where: Base-Base interactions energy: -189.394 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.158 local terms energy: -158.557863 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -21.060 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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -252.424305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.424305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.424305 (E_RNA) where: Base-Base interactions energy: -122.687 where: short stacking energy: -77.045 Base-Backbone interact. energy: 1.206 local terms energy: -130.943652 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -6.339 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -777.120610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.120610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.120610 (E_RNA) where: Base-Base interactions energy: -542.572 where: short stacking energy: -243.890 Base-Backbone interact. energy: -1.132 local terms energy: -233.416730 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -738.460381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.460381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.460381 (E_RNA) where: Base-Base interactions energy: -481.930 where: short stacking energy: -238.481 Base-Backbone interact. energy: -0.797 local terms energy: -255.734284 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -68.355 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -691.070071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.070071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.070071 (E_RNA) where: Base-Base interactions energy: -454.496 where: short stacking energy: -209.934 Base-Backbone interact. energy: -1.416 local terms energy: -235.158483 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -666.756864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.756864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.756864 (E_RNA) where: Base-Base interactions energy: -455.261 where: short stacking energy: -197.027 Base-Backbone interact. energy: 0.027 local terms energy: -211.522811 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -47.900 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -598.741545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.741545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.741545 (E_RNA) where: Base-Base interactions energy: -385.353 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.895 local terms energy: -212.493179 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -48.094 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -438.325730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.325730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.325730 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -139.728 Base-Backbone interact. energy: -1.255 local terms energy: -176.144028 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -25.591 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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -431.116852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.116852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.116852 (E_RNA) where: Base-Base interactions energy: -263.380 where: short stacking energy: -134.284 Base-Backbone interact. energy: 0.155 local terms energy: -167.891780 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -31.784 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -368.631902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.631902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.631902 (E_RNA) where: Base-Base interactions energy: -204.003 where: short stacking energy: -95.438 Base-Backbone interact. energy: -1.091 local terms energy: -163.538253 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -19.264 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -315.310613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.310613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.310613 (E_RNA) where: Base-Base interactions energy: -163.042 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.915 local terms energy: -151.354463 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -9.619 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -270.490874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.490874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.490874 (E_RNA) where: Base-Base interactions energy: -126.450 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.126 local terms energy: -143.915277 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -777.235361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.235361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.235361 (E_RNA) where: Base-Base interactions energy: -533.366 where: short stacking energy: -235.508 Base-Backbone interact. energy: -0.829 local terms energy: -243.040236 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -63.280 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -732.162228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.162228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.162228 (E_RNA) where: Base-Base interactions energy: -502.588 where: short stacking energy: -223.428 Base-Backbone interact. energy: -0.885 local terms energy: -228.689333 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -688.121284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.121284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.121284 (E_RNA) where: Base-Base interactions energy: -453.766 where: short stacking energy: -213.022 Base-Backbone interact. energy: -0.757 local terms energy: -233.598130 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -60.963 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -634.832236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.832236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.832236 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -185.089 Base-Backbone interact. energy: -1.590 local terms energy: -208.841860 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -45.906 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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -604.952350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.952350 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -185.216 Base-Backbone interact. energy: -1.246 local terms energy: -202.608653 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -485.398793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.398793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.398793 (E_RNA) where: Base-Base interactions energy: -284.390 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.794 local terms energy: -200.214730 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -431.162156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.162156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.162156 (E_RNA) where: Base-Base interactions energy: -237.364 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.960 local terms energy: -192.838053 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -28.307 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -354.871837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.871837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.871837 (E_RNA) where: Base-Base interactions energy: -197.282 where: short stacking energy: -107.395 Base-Backbone interact. energy: -2.096 local terms energy: -155.493504 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -313.956860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.956860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.956860 (E_RNA) where: Base-Base interactions energy: -152.807 where: short stacking energy: -85.593 Base-Backbone interact. energy: -0.443 local terms energy: -160.706281 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -14.906 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -254.397520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.397520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.397520 (E_RNA) where: Base-Base interactions energy: -118.039 where: short stacking energy: -59.548 Base-Backbone interact. energy: -0.402 local terms energy: -135.956854 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: 1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -774.439593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.439593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.439593 (E_RNA) where: Base-Base interactions energy: -524.227 where: short stacking energy: -236.525 Base-Backbone interact. energy: -1.087 local terms energy: -249.125771 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -68.295 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: 288 Temperature: 0.950000 Total energy: -742.903038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.903038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.903038 (E_RNA) where: Base-Base interactions energy: -497.996 where: short stacking energy: -234.161 Base-Backbone interact. energy: -0.406 local terms energy: -244.500897 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -71.998 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: 288 Temperature: 1.000000 Total energy: -701.091046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.091046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.091046 (E_RNA) where: Base-Base interactions energy: -460.688 where: short stacking energy: -231.829 Base-Backbone interact. energy: -0.169 local terms energy: -240.234296 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -69.026 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -664.923581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.923581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.923581 (E_RNA) where: Base-Base interactions energy: -443.488 where: short stacking energy: -195.906 Base-Backbone interact. energy: -0.818 local terms energy: -220.617605 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -51.563 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: 288 Temperature: 1.100000 Total energy: -621.419035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.419035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.419035 (E_RNA) where: Base-Base interactions energy: -412.782 where: short stacking energy: -196.319 Base-Backbone interact. energy: -0.533 local terms energy: -208.104464 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -50.404 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -491.214198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.214198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.214198 (E_RNA) where: Base-Base interactions energy: -295.646 where: short stacking energy: -168.697 Base-Backbone interact. energy: -2.017 local terms energy: -193.550621 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -42.716 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -493.990227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.990227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.990227 (E_RNA) where: Base-Base interactions energy: -309.604 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.310 local terms energy: -184.076596 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -25.423 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -373.090900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.090900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090900 (E_RNA) where: Base-Base interactions energy: -220.557 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.051 local terms energy: -152.482652 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -297.642813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.642813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.642813 (E_RNA) where: Base-Base interactions energy: -160.147 where: short stacking energy: -100.004 Base-Backbone interact. energy: -1.321 local terms energy: -136.175256 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -14.892 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -215.449788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.449788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.449788 (E_RNA) where: Base-Base interactions energy: -64.718 where: short stacking energy: -59.879 Base-Backbone interact. energy: -0.254 local terms energy: -150.477758 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -783.301573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.301573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.301573 (E_RNA) where: Base-Base interactions energy: -534.367 where: short stacking energy: -232.357 Base-Backbone interact. energy: -1.212 local terms energy: -247.722747 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -71.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -751.761604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.761604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.761604 (E_RNA) where: Base-Base interactions energy: -512.108 where: short stacking energy: -241.491 Base-Backbone interact. energy: -0.222 local terms energy: -239.431430 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -669.437943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.437943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.437943 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -205.937 Base-Backbone interact. energy: -1.993 local terms energy: -225.444971 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -60.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -673.330622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.330622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.330622 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -207.771 Base-Backbone interact. energy: -0.866 local terms energy: -229.079321 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -61.821 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -641.125559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.125559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.125559 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -193.694 Base-Backbone interact. energy: -0.536 local terms energy: -207.768028 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -57.970 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -519.557775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.557775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.557775 (E_RNA) where: Base-Base interactions energy: -323.064 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.336 local terms energy: -196.157202 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -54.673 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -466.280465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.280465 (E_RNA) where: Base-Base interactions energy: -266.019 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.480 local terms energy: -199.781175 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -31.703 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: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -369.110681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.110681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.110681 (E_RNA) where: Base-Base interactions energy: -205.321 where: short stacking energy: -121.041 Base-Backbone interact. energy: -1.744 local terms energy: -162.045349 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -317.762064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.762064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.762064 (E_RNA) where: Base-Base interactions energy: -174.497 where: short stacking energy: -96.282 Base-Backbone interact. energy: -1.126 local terms energy: -142.139122 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -19.293 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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -195.944492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.944492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.944492 (E_RNA) where: Base-Base interactions energy: -69.207 where: short stacking energy: -58.772 Base-Backbone interact. energy: -0.974 local terms energy: -125.763766 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -4.895 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: 290 Temperature: 0.900000 Total energy: -773.668011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.668011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.668011 (E_RNA) where: Base-Base interactions energy: -521.043 where: short stacking energy: -250.116 Base-Backbone interact. energy: -0.510 local terms energy: -252.115152 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -778.629122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.629122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.629122 (E_RNA) where: Base-Base interactions energy: -543.516 where: short stacking energy: -242.870 Base-Backbone interact. energy: -0.638 local terms energy: -234.475179 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -65.529 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -663.075516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.075516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.075516 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -209.528 Base-Backbone interact. energy: -0.419 local terms energy: -222.092425 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -60.609 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: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -664.593433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.593433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.593433 (E_RNA) where: Base-Base interactions energy: -445.760 where: short stacking energy: -217.142 Base-Backbone interact. energy: -0.750 local terms energy: -218.084052 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -33.698 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -595.618667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.618667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618667 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -192.320 Base-Backbone interact. energy: -2.381 local terms energy: -193.731914 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -536.053462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.053462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.053462 (E_RNA) where: Base-Base interactions energy: -318.356 where: short stacking energy: -164.409 Base-Backbone interact. energy: -1.640 local terms energy: -216.057654 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -45.990 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: 290 Temperature: 1.200000 Total energy: -415.826672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.826672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.826672 (E_RNA) where: Base-Base interactions energy: -232.389 where: short stacking energy: -121.383 Base-Backbone interact. energy: 0.666 local terms energy: -184.104136 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -28.999 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -392.177562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.177562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.177562 (E_RNA) where: Base-Base interactions energy: -215.209 where: short stacking energy: -121.401 Base-Backbone interact. energy: -1.902 local terms energy: -175.066081 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -302.709506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.709506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.709506 (E_RNA) where: Base-Base interactions energy: -148.763 where: short stacking energy: -87.924 Base-Backbone interact. energy: -0.531 local terms energy: -153.415822 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: 3.902 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -244.174771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.174771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.174771 (E_RNA) where: Base-Base interactions energy: -119.560 where: short stacking energy: -86.655 Base-Backbone interact. energy: 1.601 local terms energy: -126.215073 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -8.513 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -770.986228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.986228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.986228 (E_RNA) where: Base-Base interactions energy: -529.816 where: short stacking energy: -250.239 Base-Backbone interact. energy: -1.084 local terms energy: -240.086391 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -67.602 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -770.542463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.542463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.542463 (E_RNA) where: Base-Base interactions energy: -532.560 where: short stacking energy: -238.021 Base-Backbone interact. energy: -0.773 local terms energy: -237.209421 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -65.142 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -650.514285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.514285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.514285 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -205.099 Base-Backbone interact. energy: -1.678 local terms energy: -218.517745 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -50.024 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: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -654.223243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.223243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.223243 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -200.648 Base-Backbone interact. energy: -0.763 local terms energy: -223.694747 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -61.126 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -668.939818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.939818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.939818 (E_RNA) where: Base-Base interactions energy: -448.130 where: short stacking energy: -202.260 Base-Backbone interact. energy: -0.859 local terms energy: -219.950340 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -532.991309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.991309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.991309 (E_RNA) where: Base-Base interactions energy: -335.163 where: short stacking energy: -163.131 Base-Backbone interact. energy: 0.301 local terms energy: -198.128597 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -45.351 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: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -434.369683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.369683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.369683 (E_RNA) where: Base-Base interactions energy: -267.863 where: short stacking energy: -140.752 Base-Backbone interact. energy: -1.039 local terms energy: -165.468053 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -390.241661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.241661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.241661 (E_RNA) where: Base-Base interactions energy: -234.642 where: short stacking energy: -138.185 Base-Backbone interact. energy: 2.279 local terms energy: -157.878330 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -302.299816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.299816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.299816 (E_RNA) where: Base-Base interactions energy: -145.799 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.268 local terms energy: -156.232177 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -11.276 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: 291 Temperature: 1.350000 Total energy: -232.133802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.133802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.133802 (E_RNA) where: Base-Base interactions energy: -111.609 where: short stacking energy: -80.274 Base-Backbone interact. energy: -1.625 local terms energy: -118.900185 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: 4.059 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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -759.249100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.249100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.249100 (E_RNA) where: Base-Base interactions energy: -508.194 where: short stacking energy: -235.467 Base-Backbone interact. energy: -0.572 local terms energy: -250.482919 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -65.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -748.734544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.734544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.734544 (E_RNA) where: Base-Base interactions energy: -516.543 where: short stacking energy: -238.524 Base-Backbone interact. energy: -1.041 local terms energy: -231.150674 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -667.320799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.320799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.320799 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -210.376 Base-Backbone interact. energy: -0.191 local terms energy: -227.250708 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -645.683216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.683216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.683216 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -196.802 Base-Backbone interact. energy: -1.339 local terms energy: -228.346373 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -662.581232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.581232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.581232 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -212.757 Base-Backbone interact. energy: -1.333 local terms energy: -219.455883 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -29.973 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: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -517.181325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.181325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.181325 (E_RNA) where: Base-Base interactions energy: -330.763 where: short stacking energy: -166.273 Base-Backbone interact. energy: 0.522 local terms energy: -186.939890 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -381.904396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.904396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.904396 (E_RNA) where: Base-Base interactions energy: -211.727 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.649 local terms energy: -169.528184 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -389.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.122739 (E_RNA) where: Base-Base interactions energy: -216.554 where: short stacking energy: -103.774 Base-Backbone interact. energy: -0.521 local terms energy: -172.047319 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -305.316835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.316835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.316835 (E_RNA) where: Base-Base interactions energy: -163.047 where: short stacking energy: -95.961 Base-Backbone interact. energy: -0.254 local terms energy: -142.015816 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -204.984265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.984265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.984265 (E_RNA) where: Base-Base interactions energy: -72.457 where: short stacking energy: -45.831 Base-Backbone interact. energy: -1.717 local terms energy: -130.810246 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: 9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -762.280976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.280976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.280976 (E_RNA) where: Base-Base interactions energy: -498.961 where: short stacking energy: -240.571 Base-Backbone interact. energy: -0.437 local terms energy: -262.883242 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -761.521505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.521505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.521505 (E_RNA) where: Base-Base interactions energy: -519.124 where: short stacking energy: -238.948 Base-Backbone interact. energy: -1.390 local terms energy: -241.007510 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -673.186800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.186800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.186800 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -206.880 Base-Backbone interact. energy: -0.487 local terms energy: -236.765249 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -33.069 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -636.588214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.588214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.588214 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -191.605 Base-Backbone interact. energy: -0.554 local terms energy: -232.932470 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -643.055610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.055610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.055610 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -206.651 Base-Backbone interact. energy: -0.142 local terms energy: -206.806634 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -56.160 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: 293 Temperature: 1.150000 Total energy: -539.075393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.075393 (E_RNA) where: Base-Base interactions energy: -338.019 where: short stacking energy: -162.618 Base-Backbone interact. energy: -1.131 local terms energy: -199.924690 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -435.617979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.617979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.617979 (E_RNA) where: Base-Base interactions energy: -264.614 where: short stacking energy: -142.718 Base-Backbone interact. energy: -1.495 local terms energy: -169.509162 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -324.071872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.071872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.071872 (E_RNA) where: Base-Base interactions energy: -162.213 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.070 local terms energy: -161.788873 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -13.203 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: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -365.778555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.778555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.778555 (E_RNA) where: Base-Base interactions energy: -229.505 where: short stacking energy: -100.946 Base-Backbone interact. energy: 1.484 local terms energy: -137.757321 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -223.339430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.339430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.339430 (E_RNA) where: Base-Base interactions energy: -91.736 where: short stacking energy: -69.629 Base-Backbone interact. energy: -2.353 local terms energy: -129.250004 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: 5.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -770.014224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.014224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.014224 (E_RNA) where: Base-Base interactions energy: -533.702 where: short stacking energy: -234.695 Base-Backbone interact. energy: -1.733 local terms energy: -234.579242 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -754.862047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.862047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.862047 (E_RNA) where: Base-Base interactions energy: -514.705 where: short stacking energy: -240.640 Base-Backbone interact. energy: 1.017 local terms energy: -241.174023 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -69.306 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: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -674.806062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.806062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.806062 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -207.479 Base-Backbone interact. energy: -1.493 local terms energy: -241.481213 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -59.218 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -636.264224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.264224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.264224 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -197.240 Base-Backbone interact. energy: -1.192 local terms energy: -213.570445 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -62.005 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -632.983821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.983821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.983821 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -198.370 Base-Backbone interact. energy: -0.129 local terms energy: -208.369891 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -48.112 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: 294 Temperature: 1.150000 Total energy: -528.006744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.006744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.006744 (E_RNA) where: Base-Base interactions energy: -325.348 where: short stacking energy: -177.564 Base-Backbone interact. energy: 1.653 local terms energy: -204.310922 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -26.950 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -432.826717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.826717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.826717 (E_RNA) where: Base-Base interactions energy: -275.114 where: short stacking energy: -138.465 Base-Backbone interact. energy: -0.173 local terms energy: -157.539842 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -25.614 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -319.180389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.180389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.180389 (E_RNA) where: Base-Base interactions energy: -159.666 where: short stacking energy: -112.670 Base-Backbone interact. energy: -1.514 local terms energy: -158.000205 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -24.197 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: 294 Temperature: 1.300000 Total energy: -383.330517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.330517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.330517 (E_RNA) where: Base-Base interactions energy: -206.066 where: short stacking energy: -96.212 Base-Backbone interact. energy: -0.904 local terms energy: -176.360596 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -32.490 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: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -239.785103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.785103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.785103 (E_RNA) where: Base-Base interactions energy: -120.184 where: short stacking energy: -61.876 Base-Backbone interact. energy: 3.296 local terms energy: -122.897024 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: 6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -781.511628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.511628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.511628 (E_RNA) where: Base-Base interactions energy: -534.763 where: short stacking energy: -242.576 Base-Backbone interact. energy: -0.422 local terms energy: -246.326693 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -760.240777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.240777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.240777 (E_RNA) where: Base-Base interactions energy: -512.683 where: short stacking energy: -246.444 Base-Backbone interact. energy: -0.015 local terms energy: -247.542755 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -70.374 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: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -692.709306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.709306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.709306 (E_RNA) where: Base-Base interactions energy: -454.850 where: short stacking energy: -206.049 Base-Backbone interact. energy: -1.139 local terms energy: -236.720911 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -664.623570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.623570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.623570 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -206.386 Base-Backbone interact. energy: 0.006 local terms energy: -225.586512 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -607.838144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.838144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838144 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -190.259 Base-Backbone interact. energy: -0.433 local terms energy: -206.130373 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -51.703 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: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -512.867696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.867696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.867696 (E_RNA) where: Base-Base interactions energy: -304.381 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.533 local terms energy: -207.953251 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -26.944 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -418.968996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.968996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.968996 (E_RNA) where: Base-Base interactions energy: -252.962 where: short stacking energy: -115.915 Base-Backbone interact. energy: 0.795 local terms energy: -166.802025 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -402.885510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.885510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.885510 (E_RNA) where: Base-Base interactions energy: -239.054 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.949 local terms energy: -162.882126 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -324.690899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.690899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.690899 (E_RNA) where: Base-Base interactions energy: -174.452 where: short stacking energy: -99.596 Base-Backbone interact. energy: -1.416 local terms energy: -148.822387 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -11.882 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -229.204369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.204369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.204369 (E_RNA) where: Base-Base interactions energy: -118.314 where: short stacking energy: -73.398 Base-Backbone interact. energy: -0.757 local terms energy: -110.133572 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -0.764 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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -789.107602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.107602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.107602 (E_RNA) where: Base-Base interactions energy: -542.328 where: short stacking energy: -240.473 Base-Backbone interact. energy: -0.013 local terms energy: -246.766653 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -66.011 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -770.013775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.013775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.013775 (E_RNA) where: Base-Base interactions energy: -515.824 where: short stacking energy: -237.714 Base-Backbone interact. energy: -0.374 local terms energy: -253.816011 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -677.804016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.804016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.804016 (E_RNA) where: Base-Base interactions energy: -452.577 where: short stacking energy: -212.491 Base-Backbone interact. energy: -0.445 local terms energy: -224.782288 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -57.363 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: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -683.460065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.460065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.460065 (E_RNA) where: Base-Base interactions energy: -449.802 where: short stacking energy: -218.360 Base-Backbone interact. energy: -0.621 local terms energy: -233.037085 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -68.318 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -623.111557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.111557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.111557 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -203.692 Base-Backbone interact. energy: -1.252 local terms energy: -204.196541 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -51.717 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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -498.317779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.317779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317779 (E_RNA) where: Base-Base interactions energy: -308.796 where: short stacking energy: -156.260 Base-Backbone interact. energy: 0.069 local terms energy: -189.591057 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -367.680520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.680520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.680520 (E_RNA) where: Base-Base interactions energy: -214.047 where: short stacking energy: -122.732 Base-Backbone interact. energy: 0.115 local terms energy: -153.748569 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -20.863 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: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -396.172080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.172080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.172080 (E_RNA) where: Base-Base interactions energy: -234.838 where: short stacking energy: -113.142 Base-Backbone interact. energy: -1.312 local terms energy: -160.021531 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -17.854 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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -345.853154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.853154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.853154 (E_RNA) where: Base-Base interactions energy: -185.019 where: short stacking energy: -93.846 Base-Backbone interact. energy: -0.655 local terms energy: -160.179280 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -194.834178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.834178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.834178 (E_RNA) where: Base-Base interactions energy: -63.261 where: short stacking energy: -58.947 Base-Backbone interact. energy: -0.315 local terms energy: -131.258256 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: 8.233 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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -785.037055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.037055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.037055 (E_RNA) where: Base-Base interactions energy: -542.153 where: short stacking energy: -243.553 Base-Backbone interact. energy: 0.214 local terms energy: -243.097857 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -744.476648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.476648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.476648 (E_RNA) where: Base-Base interactions energy: -491.853 where: short stacking energy: -230.380 Base-Backbone interact. energy: -1.623 local terms energy: -251.001302 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -68.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -700.883677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.883677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.883677 (E_RNA) where: Base-Base interactions energy: -470.312 where: short stacking energy: -219.880 Base-Backbone interact. energy: -0.860 local terms energy: -229.711462 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -661.269020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.269020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.269020 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -202.857 Base-Backbone interact. energy: -0.208 local terms energy: -229.326588 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -62.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -634.967308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.967308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.967308 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -188.350 Base-Backbone interact. energy: -1.076 local terms energy: -216.013361 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -51.351 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: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -522.675752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.675752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.675752 (E_RNA) where: Base-Base interactions energy: -318.739 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.276 local terms energy: -203.660607 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -43.972 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: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -424.641685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.641685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.641685 (E_RNA) where: Base-Base interactions energy: -258.423 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.962 local terms energy: -165.256625 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -28.451 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -362.537479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.537479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.537479 (E_RNA) where: Base-Base interactions energy: -202.960 where: short stacking energy: -97.391 Base-Backbone interact. energy: -2.905 local terms energy: -156.672649 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -9.284 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -414.962432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.962432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.962432 (E_RNA) where: Base-Base interactions energy: -245.265 where: short stacking energy: -113.620 Base-Backbone interact. energy: 1.214 local terms energy: -170.911474 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -200.215369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.215369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.215369 (E_RNA) where: Base-Base interactions energy: -72.887 where: short stacking energy: -64.369 Base-Backbone interact. energy: -1.335 local terms energy: -125.993155 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -24.828 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: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -766.938205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.938205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.938205 (E_RNA) where: Base-Base interactions energy: -508.142 where: short stacking energy: -241.789 Base-Backbone interact. energy: -0.220 local terms energy: -258.575905 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -755.925509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.925509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.925509 (E_RNA) where: Base-Base interactions energy: -526.159 where: short stacking energy: -249.304 Base-Backbone interact. energy: -1.615 local terms energy: -228.150692 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -68.558 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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -719.858400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.858400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.858400 (E_RNA) where: Base-Base interactions energy: -485.228 where: short stacking energy: -228.284 Base-Backbone interact. energy: -1.082 local terms energy: -233.547818 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -657.276281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.276281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.276281 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -210.565 Base-Backbone interact. energy: 0.016 local terms energy: -220.141397 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -60.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -620.159260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.159260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.159260 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -177.770 Base-Backbone interact. energy: -1.857 local terms energy: -223.687593 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -55.939 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -503.602034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.602034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.602034 (E_RNA) where: Base-Base interactions energy: -312.340 where: short stacking energy: -152.659 Base-Backbone interact. energy: -2.690 local terms energy: -188.572276 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -33.753 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -387.442147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.442147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.442147 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -109.942 Base-Backbone interact. energy: -2.514 local terms energy: -156.013981 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -19.745 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: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -380.091127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.091127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.091127 (E_RNA) where: Base-Base interactions energy: -218.784 where: short stacking energy: -122.188 Base-Backbone interact. energy: -1.265 local terms energy: -160.041788 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -21.208 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -395.272385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.272385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.272385 (E_RNA) where: Base-Base interactions energy: -237.673 where: short stacking energy: -113.556 Base-Backbone interact. energy: -0.303 local terms energy: -157.296360 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -16.584 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -199.791595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.791595 (E_RNA) where: Base-Base interactions energy: -72.104 where: short stacking energy: -51.744 Base-Backbone interact. energy: -1.265 local terms energy: -126.422009 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -16.005 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -764.069757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.069757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.069757 (E_RNA) where: Base-Base interactions energy: -512.126 where: short stacking energy: -231.836 Base-Backbone interact. energy: -0.583 local terms energy: -251.361166 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -70.166 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: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -775.227744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.227744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.227744 (E_RNA) where: Base-Base interactions energy: -540.880 where: short stacking energy: -252.871 Base-Backbone interact. energy: 0.637 local terms energy: -234.983986 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -70.332 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -719.004895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.004895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.004895 (E_RNA) where: Base-Base interactions energy: -483.113 where: short stacking energy: -217.440 Base-Backbone interact. energy: 0.413 local terms energy: -236.305035 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -62.275 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: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -700.550786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.550786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.550786 (E_RNA) where: Base-Base interactions energy: -460.850 where: short stacking energy: -209.005 Base-Backbone interact. energy: -2.039 local terms energy: -237.661424 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -71.565 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -599.913612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.913612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.913612 (E_RNA) where: Base-Base interactions energy: -393.849 where: short stacking energy: -199.068 Base-Backbone interact. energy: -1.843 local terms energy: -204.221841 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -500.137085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.137085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.137085 (E_RNA) where: Base-Base interactions energy: -307.693 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.916 local terms energy: -191.528496 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -436.378876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.378876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.378876 (E_RNA) where: Base-Base interactions energy: -255.704 where: short stacking energy: -144.730 Base-Backbone interact. energy: 0.657 local terms energy: -181.331308 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -376.106100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.106100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.106100 (E_RNA) where: Base-Base interactions energy: -205.618 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.126 local terms energy: -170.361151 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -25.430 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -322.042271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.042271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.042271 (E_RNA) where: Base-Base interactions energy: -171.352 where: short stacking energy: -97.767 Base-Backbone interact. energy: -2.208 local terms energy: -148.482201 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -15.185 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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -206.407029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.407029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.407029 (E_RNA) where: Base-Base interactions energy: -85.257 where: short stacking energy: -64.936 Base-Backbone interact. energy: 2.569 local terms energy: -123.718431 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -769.035067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.035067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.035067 (E_RNA) where: Base-Base interactions energy: -526.668 where: short stacking energy: -236.655 Base-Backbone interact. energy: 2.957 local terms energy: -245.324322 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -66.393 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -753.767760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.767760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.767760 (E_RNA) where: Base-Base interactions energy: -521.192 where: short stacking energy: -233.557 Base-Backbone interact. energy: 0.653 local terms energy: -233.228692 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -700.280511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.280511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.280511 (E_RNA) where: Base-Base interactions energy: -461.798 where: short stacking energy: -230.749 Base-Backbone interact. energy: -0.633 local terms energy: -237.849558 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -64.959 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -683.497453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.497453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.497453 (E_RNA) where: Base-Base interactions energy: -468.414 where: short stacking energy: -219.369 Base-Backbone interact. energy: -0.817 local terms energy: -214.266620 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -60.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -603.311250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.311250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.311250 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -174.087 Base-Backbone interact. energy: -2.558 local terms energy: -208.369636 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -32.755 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: 300 Temperature: 1.150000 Total energy: -524.780217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.780217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.780217 (E_RNA) where: Base-Base interactions energy: -331.225 where: short stacking energy: -158.859 Base-Backbone interact. energy: -1.503 local terms energy: -192.052592 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -32.951 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: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -431.532843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.532843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.532843 (E_RNA) where: Base-Base interactions energy: -259.427 where: short stacking energy: -122.513 Base-Backbone interact. energy: 1.071 local terms energy: -173.176719 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -27.810 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -440.938701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.938701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.938701 (E_RNA) where: Base-Base interactions energy: -272.418 where: short stacking energy: -133.905 Base-Backbone interact. energy: -1.115 local terms energy: -167.406390 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -30.390 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -306.010619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.010619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.010619 (E_RNA) where: Base-Base interactions energy: -184.301 where: short stacking energy: -95.944 Base-Backbone interact. energy: 0.566 local terms energy: -122.275794 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.741 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: 300 Temperature: 1.350000 Total energy: -200.241014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.241014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.241014 (E_RNA) where: Base-Base interactions energy: -83.994 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.443 local terms energy: -115.804105 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -797.710497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.710497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.710497 (E_RNA) where: Base-Base interactions energy: -548.094 where: short stacking energy: -248.032 Base-Backbone interact. energy: -1.876 local terms energy: -247.739551 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -68.539 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -754.689385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.689385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.689385 (E_RNA) where: Base-Base interactions energy: -506.219 where: short stacking energy: -227.856 Base-Backbone interact. energy: -0.934 local terms energy: -247.535878 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -725.870504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.870504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.870504 (E_RNA) where: Base-Base interactions energy: -492.735 where: short stacking energy: -214.252 Base-Backbone interact. energy: 0.331 local terms energy: -233.466530 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -673.262236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.262236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.262236 (E_RNA) where: Base-Base interactions energy: -457.826 where: short stacking energy: -217.529 Base-Backbone interact. energy: -0.924 local terms energy: -214.512261 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -614.270658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.270658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.270658 (E_RNA) where: Base-Base interactions energy: -418.026 where: short stacking energy: -182.738 Base-Backbone interact. energy: -0.625 local terms energy: -195.619831 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -54.498 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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -505.922260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.922260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.922260 (E_RNA) where: Base-Base interactions energy: -320.101 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.126 local terms energy: -185.695791 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -464.452890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.452890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.452890 (E_RNA) where: Base-Base interactions energy: -280.865 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.624 local terms energy: -182.964422 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -30.165 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: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -410.041235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.041235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.041235 (E_RNA) where: Base-Base interactions energy: -257.930 where: short stacking energy: -138.607 Base-Backbone interact. energy: -1.473 local terms energy: -150.637766 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -357.770750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.770750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.770750 (E_RNA) where: Base-Base interactions energy: -195.672 where: short stacking energy: -114.551 Base-Backbone interact. energy: -1.094 local terms energy: -161.005174 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -28.423 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: 301 Temperature: 1.350000 Total energy: -200.578460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.578460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.578460 (E_RNA) where: Base-Base interactions energy: -75.043 where: short stacking energy: -46.776 Base-Backbone interact. energy: -0.524 local terms energy: -125.011084 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: 5.251 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -794.941519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.941519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.941519 (E_RNA) where: Base-Base interactions energy: -545.751 where: short stacking energy: -247.727 Base-Backbone interact. energy: 0.001 local terms energy: -249.191352 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -739.778656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.778656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.778656 (E_RNA) where: Base-Base interactions energy: -493.488 where: short stacking energy: -226.576 Base-Backbone interact. energy: -1.345 local terms energy: -244.945317 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -66.467 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: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -734.341998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.341998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.341998 (E_RNA) where: Base-Base interactions energy: -512.356 where: short stacking energy: -231.300 Base-Backbone interact. energy: -2.028 local terms energy: -219.957585 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -25.079 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -694.072506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.072506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.072506 (E_RNA) where: Base-Base interactions energy: -468.989 where: short stacking energy: -217.823 Base-Backbone interact. energy: -1.025 local terms energy: -224.058114 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -31.808 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -625.410820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.410820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.410820 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -201.417 Base-Backbone interact. energy: -0.767 local terms energy: -204.172727 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -53.828 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -484.892735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.892735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.892735 (E_RNA) where: Base-Base interactions energy: -309.137 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.520 local terms energy: -175.235434 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -43.402 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -438.141277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.141277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.141277 (E_RNA) where: Base-Base interactions energy: -271.469 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.163 local terms energy: -166.510126 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -29.685 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -469.224827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.224827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.224827 (E_RNA) where: Base-Base interactions energy: -308.925 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.187 local terms energy: -160.112842 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -323.416364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.416364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.416364 (E_RNA) where: Base-Base interactions energy: -169.943 where: short stacking energy: -108.908 Base-Backbone interact. energy: -1.068 local terms energy: -152.404990 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -225.100194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.100194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.100194 (E_RNA) where: Base-Base interactions energy: -93.080 where: short stacking energy: -75.096 Base-Backbone interact. energy: -0.561 local terms energy: -131.459489 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.203 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -761.435594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.435594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.435594 (E_RNA) where: Base-Base interactions energy: -520.997 where: short stacking energy: -233.657 Base-Backbone interact. energy: -0.702 local terms energy: -239.736498 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -64.033 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -719.604960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.604960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.604960 (E_RNA) where: Base-Base interactions energy: -488.817 where: short stacking energy: -210.809 Base-Backbone interact. energy: 0.126 local terms energy: -230.913578 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -63.391 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: 303 Temperature: 1.000000 Total energy: -732.080629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.080629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.080629 (E_RNA) where: Base-Base interactions energy: -500.568 where: short stacking energy: -228.252 Base-Backbone interact. energy: -1.246 local terms energy: -230.266723 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -66.643 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -684.730110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.730110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.730110 (E_RNA) where: Base-Base interactions energy: -452.295 where: short stacking energy: -212.953 Base-Backbone interact. energy: 1.031 local terms energy: -233.465710 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -593.451579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.451579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.451579 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -194.074 Base-Backbone interact. energy: -0.487 local terms energy: -222.617977 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -48.707 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -465.513675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.513675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.513675 (E_RNA) where: Base-Base interactions energy: -286.849 where: short stacking energy: -149.866 Base-Backbone interact. energy: 1.539 local terms energy: -180.203094 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -37.843 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -430.799149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.799149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.799149 (E_RNA) where: Base-Base interactions energy: -270.951 where: short stacking energy: -132.559 Base-Backbone interact. energy: 0.950 local terms energy: -160.798772 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -21.249 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -478.331422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.331422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.331422 (E_RNA) where: Base-Base interactions energy: -297.071 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.897 local terms energy: -180.363615 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -42.987 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -326.041959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.041959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.041959 (E_RNA) where: Base-Base interactions energy: -169.794 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.609 local terms energy: -155.638434 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -233.582614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.582614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.582614 (E_RNA) where: Base-Base interactions energy: -95.363 where: short stacking energy: -93.448 Base-Backbone interact. energy: 2.367 local terms energy: -140.586645 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -0.800 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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -772.387415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.387415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.387415 (E_RNA) where: Base-Base interactions energy: -513.114 where: short stacking energy: -228.747 Base-Backbone interact. energy: -1.032 local terms energy: -258.241567 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -69.811 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -699.552772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.552772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.552772 (E_RNA) where: Base-Base interactions energy: -471.151 where: short stacking energy: -220.598 Base-Backbone interact. energy: 0.669 local terms energy: -229.071373 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -734.109462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.109462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.109462 (E_RNA) where: Base-Base interactions energy: -497.262 where: short stacking energy: -223.816 Base-Backbone interact. energy: -0.607 local terms energy: -236.241106 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -35.190 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -662.732469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.732469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.732469 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -216.768 Base-Backbone interact. energy: -2.225 local terms energy: -216.824060 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -589.309741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309741 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -177.326 Base-Backbone interact. energy: -0.463 local terms energy: -204.537202 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -45.018 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -486.421817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.421817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.421817 (E_RNA) where: Base-Base interactions energy: -302.834 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.722 local terms energy: -182.865685 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -31.951 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -512.877749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.877749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.877749 (E_RNA) where: Base-Base interactions energy: -320.720 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.621 local terms energy: -191.536470 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.357 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -424.908936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.908936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.908936 (E_RNA) where: Base-Base interactions energy: -265.750 where: short stacking energy: -134.277 Base-Backbone interact. energy: -1.081 local terms energy: -158.077956 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -23.227 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -312.227308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.227308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.227308 (E_RNA) where: Base-Base interactions energy: -162.096 where: short stacking energy: -81.304 Base-Backbone interact. energy: -2.162 local terms energy: -147.969018 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -10.024 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: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -197.914195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.914195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.914195 (E_RNA) where: Base-Base interactions energy: -63.280 where: short stacking energy: -57.277 Base-Backbone interact. energy: -0.521 local terms energy: -134.112985 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: 9.506 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: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -778.750053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.750053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.750053 (E_RNA) where: Base-Base interactions energy: -534.445 where: short stacking energy: -241.504 Base-Backbone interact. energy: 0.105 local terms energy: -244.409582 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -737.179732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.179732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.179732 (E_RNA) where: Base-Base interactions energy: -497.898 where: short stacking energy: -232.752 Base-Backbone interact. energy: -1.139 local terms energy: -238.143564 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -64.402 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -687.503842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.503842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.503842 (E_RNA) where: Base-Base interactions energy: -464.274 where: short stacking energy: -202.866 Base-Backbone interact. energy: -0.844 local terms energy: -222.385435 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -61.372 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: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -664.912155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.912155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.912155 (E_RNA) where: Base-Base interactions energy: -454.212 where: short stacking energy: -214.320 Base-Backbone interact. energy: -0.607 local terms energy: -210.093665 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -633.109742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.109742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.109742 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -202.540 Base-Backbone interact. energy: -0.165 local terms energy: -210.386886 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -54.929 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -534.961826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.961826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.961826 (E_RNA) where: Base-Base interactions energy: -339.381 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.287 local terms energy: -195.293489 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -42.094 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: 305 Temperature: 1.200000 Total energy: -509.266292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.266292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.266292 (E_RNA) where: Base-Base interactions energy: -348.295 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.485 local terms energy: -160.486230 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -40.986 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -416.000523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.000523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.000523 (E_RNA) where: Base-Base interactions energy: -233.512 where: short stacking energy: -124.623 Base-Backbone interact. energy: -2.059 local terms energy: -180.428894 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -21.572 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: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -316.547979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.547979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.547979 (E_RNA) where: Base-Base interactions energy: -158.689 where: short stacking energy: -83.494 Base-Backbone interact. energy: -1.218 local terms energy: -156.641485 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -19.969 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: 305 Temperature: 1.350000 Total energy: -216.952223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.952223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.952223 (E_RNA) where: Base-Base interactions energy: -90.449 where: short stacking energy: -74.709 Base-Backbone interact. energy: 1.567 local terms energy: -128.070470 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -779.339246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.339246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.339246 (E_RNA) where: Base-Base interactions energy: -535.336 where: short stacking energy: -240.385 Base-Backbone interact. energy: -0.924 local terms energy: -243.078646 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -68.486 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: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -748.153840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.153840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.153840 (E_RNA) where: Base-Base interactions energy: -498.722 where: short stacking energy: -230.230 Base-Backbone interact. energy: -0.132 local terms energy: -249.299818 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -63.609 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: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -705.039103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.039103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.039103 (E_RNA) where: Base-Base interactions energy: -457.242 where: short stacking energy: -225.825 Base-Backbone interact. energy: 0.243 local terms energy: -248.040330 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -665.989529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.989529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.989529 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -211.595 Base-Backbone interact. energy: -0.472 local terms energy: -224.554783 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -55.178 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -600.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419189 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -189.641 Base-Backbone interact. energy: 0.207 local terms energy: -208.980236 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -51.137 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -565.429171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429171 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -182.689 Base-Backbone interact. energy: -1.075 local terms energy: -197.552211 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -43.684 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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -482.005647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.005647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.005647 (E_RNA) where: Base-Base interactions energy: -311.603 where: short stacking energy: -151.337 Base-Backbone interact. energy: -1.282 local terms energy: -169.120327 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -35.581 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -407.994209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.994209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.994209 (E_RNA) where: Base-Base interactions energy: -243.188 where: short stacking energy: -137.559 Base-Backbone interact. energy: -0.820 local terms energy: -163.987092 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -322.647353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.647353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.647353 (E_RNA) where: Base-Base interactions energy: -150.744 where: short stacking energy: -94.689 Base-Backbone interact. energy: -0.388 local terms energy: -171.515461 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -19.536 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -209.424927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.424927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.424927 (E_RNA) where: Base-Base interactions energy: -80.436 where: short stacking energy: -71.869 Base-Backbone interact. energy: 8.131 local terms energy: -137.120364 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -786.242955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.242955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.242955 (E_RNA) where: Base-Base interactions energy: -537.032 where: short stacking energy: -250.287 Base-Backbone interact. energy: -0.640 local terms energy: -248.570666 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -69.392 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -748.355701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.355701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.355701 (E_RNA) where: Base-Base interactions energy: -504.400 where: short stacking energy: -238.594 Base-Backbone interact. energy: -1.175 local terms energy: -242.780639 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -72.802 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: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -699.148631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.148631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.148631 (E_RNA) where: Base-Base interactions energy: -463.113 where: short stacking energy: -231.082 Base-Backbone interact. energy: -0.731 local terms energy: -235.304637 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -70.681 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -685.798891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.798891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.798891 (E_RNA) where: Base-Base interactions energy: -473.454 where: short stacking energy: -224.753 Base-Backbone interact. energy: -0.144 local terms energy: -212.200985 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -54.489 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -615.223145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.223145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.223145 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -193.974 Base-Backbone interact. energy: -1.767 local terms energy: -201.418768 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -562.042410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042410 (E_RNA) where: Base-Base interactions energy: -364.409 where: short stacking energy: -179.656 Base-Backbone interact. energy: 1.272 local terms energy: -198.905060 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -453.170212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.170212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.170212 (E_RNA) where: Base-Base interactions energy: -280.610 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.407 local terms energy: -172.153353 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -349.206615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.206615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.206615 (E_RNA) where: Base-Base interactions energy: -195.733 where: short stacking energy: -95.801 Base-Backbone interact. energy: -1.521 local terms energy: -151.952532 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -18.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -375.801888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.801888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.801888 (E_RNA) where: Base-Base interactions energy: -216.113 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.132 local terms energy: -159.556869 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -196.434317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.434317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.434317 (E_RNA) where: Base-Base interactions energy: -83.241 where: short stacking energy: -78.795 Base-Backbone interact. energy: 3.685 local terms energy: -116.878311 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -775.772418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.772418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.772418 (E_RNA) where: Base-Base interactions energy: -533.229 where: short stacking energy: -236.303 Base-Backbone interact. energy: 0.042 local terms energy: -242.585444 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -754.397972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.397972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.397972 (E_RNA) where: Base-Base interactions energy: -505.250 where: short stacking energy: -237.585 Base-Backbone interact. energy: -0.733 local terms energy: -248.415117 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -69.971 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -701.924876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.924876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.924876 (E_RNA) where: Base-Base interactions energy: -475.148 where: short stacking energy: -223.114 Base-Backbone interact. energy: -0.352 local terms energy: -226.425612 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -66.052 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -701.013258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.013258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.013258 (E_RNA) where: Base-Base interactions energy: -472.048 where: short stacking energy: -218.502 Base-Backbone interact. energy: -0.348 local terms energy: -228.617281 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -623.699520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.699520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.699520 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -195.969 Base-Backbone interact. energy: -0.269 local terms energy: -212.318936 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -54.589 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: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -526.828263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.828263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828263 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -158.349 Base-Backbone interact. energy: -1.373 local terms energy: -211.301971 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -556.173474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173474 (E_RNA) where: Base-Base interactions energy: -354.234 where: short stacking energy: -156.413 Base-Backbone interact. energy: -1.332 local terms energy: -200.607500 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -405.658472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.658472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.658472 (E_RNA) where: Base-Base interactions energy: -233.945 where: short stacking energy: -142.597 Base-Backbone interact. energy: 1.577 local terms energy: -173.290469 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -35.162 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -373.361281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.361281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.361281 (E_RNA) where: Base-Base interactions energy: -219.910 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.164 local terms energy: -153.287943 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -25.777 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -209.211864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.211864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.211864 (E_RNA) where: Base-Base interactions energy: -99.961 where: short stacking energy: -64.235 Base-Backbone interact. energy: -0.787 local terms energy: -108.463850 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: 4.700 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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -773.314414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.314414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.314414 (E_RNA) where: Base-Base interactions energy: -534.817 where: short stacking energy: -233.604 Base-Backbone interact. energy: -0.985 local terms energy: -237.511970 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -41.620 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: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -750.332221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.332221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.332221 (E_RNA) where: Base-Base interactions energy: -502.240 where: short stacking energy: -242.539 Base-Backbone interact. energy: -2.156 local terms energy: -245.936431 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -64.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -675.609256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.609256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.609256 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -218.437 Base-Backbone interact. energy: -0.940 local terms energy: -228.609124 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -62.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -684.027886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.027886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.027886 (E_RNA) where: Base-Base interactions energy: -454.132 where: short stacking energy: -218.417 Base-Backbone interact. energy: -1.788 local terms energy: -228.107808 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -65.498 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -587.590259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590259 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -186.923 Base-Backbone interact. energy: -0.725 local terms energy: -193.518240 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.805 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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -570.497120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.497120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497120 (E_RNA) where: Base-Base interactions energy: -366.716 where: short stacking energy: -180.955 Base-Backbone interact. energy: -0.232 local terms energy: -203.548940 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -509.949579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.949579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.949579 (E_RNA) where: Base-Base interactions energy: -316.330 where: short stacking energy: -170.710 Base-Backbone interact. energy: 0.873 local terms energy: -194.492165 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -44.879 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: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -394.673658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.673658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.673658 (E_RNA) where: Base-Base interactions energy: -238.598 where: short stacking energy: -132.012 Base-Backbone interact. energy: 0.466 local terms energy: -156.542203 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -342.246926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.246926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.246926 (E_RNA) where: Base-Base interactions energy: -184.756 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.434 local terms energy: -157.056544 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -8.336 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: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -243.205744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.205744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.205744 (E_RNA) where: Base-Base interactions energy: -113.867 where: short stacking energy: -73.779 Base-Backbone interact. energy: -0.751 local terms energy: -128.587301 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -773.517448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.517448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.517448 (E_RNA) where: Base-Base interactions energy: -514.841 where: short stacking energy: -241.051 Base-Backbone interact. energy: 0.466 local terms energy: -259.142377 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -72.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -756.872916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.872916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.872916 (E_RNA) where: Base-Base interactions energy: -533.005 where: short stacking energy: -237.819 Base-Backbone interact. energy: 0.230 local terms energy: -224.098020 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -64.288 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: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -698.364325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.364325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.364325 (E_RNA) where: Base-Base interactions energy: -460.414 where: short stacking energy: -212.629 Base-Backbone interact. energy: -0.931 local terms energy: -237.019548 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -682.884545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.884545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.884545 (E_RNA) where: Base-Base interactions energy: -466.888 where: short stacking energy: -204.562 Base-Backbone interact. energy: -0.056 local terms energy: -215.940528 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -58.738 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -605.898914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.898914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898914 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -181.594 Base-Backbone interact. energy: -2.941 local terms energy: -209.235915 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -55.958 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -550.752385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752385 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -178.332 Base-Backbone interact. energy: -1.546 local terms energy: -192.242779 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.633 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: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -512.178679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.178679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.178679 (E_RNA) where: Base-Base interactions energy: -315.051 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.528 local terms energy: -196.599872 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -45.787 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: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -392.633725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.633725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.633725 (E_RNA) where: Base-Base interactions energy: -229.067 where: short stacking energy: -127.929 Base-Backbone interact. energy: 0.984 local terms energy: -164.550163 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -13.590 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -342.696714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.696714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.696714 (E_RNA) where: Base-Base interactions energy: -173.004 where: short stacking energy: -109.130 Base-Backbone interact. energy: -0.264 local terms energy: -169.428813 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -14.476 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -243.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.936025 (E_RNA) where: Base-Base interactions energy: -119.251 where: short stacking energy: -93.846 Base-Backbone interact. energy: -1.130 local terms energy: -123.554209 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -764.874280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.874280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.874280 (E_RNA) where: Base-Base interactions energy: -510.171 where: short stacking energy: -247.465 Base-Backbone interact. energy: -1.494 local terms energy: -253.209440 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -33.200 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -760.410095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.410095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.410095 (E_RNA) where: Base-Base interactions energy: -532.741 where: short stacking energy: -234.631 Base-Backbone interact. energy: -0.286 local terms energy: -227.382744 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -65.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -700.616202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.616202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.616202 (E_RNA) where: Base-Base interactions energy: -470.647 where: short stacking energy: -222.739 Base-Backbone interact. energy: -1.440 local terms energy: -228.528620 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -63.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -663.197069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.197069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.197069 (E_RNA) where: Base-Base interactions energy: -455.662 where: short stacking energy: -204.675 Base-Backbone interact. energy: 0.206 local terms energy: -207.740343 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -53.117 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -606.109813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.109813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109813 (E_RNA) where: Base-Base interactions energy: -394.332 where: short stacking energy: -206.650 Base-Backbone interact. energy: -0.018 local terms energy: -211.759038 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -52.125 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -563.939951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.939951 (E_RNA) where: Base-Base interactions energy: -354.134 where: short stacking energy: -180.626 Base-Backbone interact. energy: -0.504 local terms energy: -209.302876 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -549.437485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.437485 (E_RNA) where: Base-Base interactions energy: -355.174 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.570 local terms energy: -193.693552 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -41.100 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -403.055007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.055007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.055007 (E_RNA) where: Base-Base interactions energy: -236.515 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.781 local terms energy: -165.759335 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -22.371 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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -309.003297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.003297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.003297 (E_RNA) where: Base-Base interactions energy: -161.898 where: short stacking energy: -92.667 Base-Backbone interact. energy: 0.099 local terms energy: -147.204194 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: 0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -264.633063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.633063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.633063 (E_RNA) where: Base-Base interactions energy: -105.896 where: short stacking energy: -75.464 Base-Backbone interact. energy: 0.612 local terms energy: -159.348979 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -9.511 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: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -772.604305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.604305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.604305 (E_RNA) where: Base-Base interactions energy: -516.414 where: short stacking energy: -233.190 Base-Backbone interact. energy: -1.315 local terms energy: -254.876060 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -70.339 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -758.804878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.804878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.804878 (E_RNA) where: Base-Base interactions energy: -517.374 where: short stacking energy: -228.003 Base-Backbone interact. energy: -0.305 local terms energy: -241.125903 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -68.958 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: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -724.747715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.747715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.747715 (E_RNA) where: Base-Base interactions energy: -480.362 where: short stacking energy: -228.777 Base-Backbone interact. energy: -1.720 local terms energy: -242.665803 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -64.302 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: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -659.495163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.495163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.495163 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -198.078 Base-Backbone interact. energy: -2.088 local terms energy: -221.335650 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -56.596 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: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -627.435233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.435233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.435233 (E_RNA) where: Base-Base interactions energy: -416.558 where: short stacking energy: -197.630 Base-Backbone interact. energy: 0.256 local terms energy: -211.133582 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -54.958 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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -575.340202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.340202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.340202 (E_RNA) where: Base-Base interactions energy: -366.810 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.766 local terms energy: -207.764540 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -544.617094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.617094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617094 (E_RNA) where: Base-Base interactions energy: -348.725 where: short stacking energy: -190.591 Base-Backbone interact. energy: -0.079 local terms energy: -195.812719 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -47.684 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -382.356637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.356637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.356637 (E_RNA) where: Base-Base interactions energy: -207.796 where: short stacking energy: -117.878 Base-Backbone interact. energy: -1.224 local terms energy: -173.336662 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -19.665 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -330.161143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.161143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.161143 (E_RNA) where: Base-Base interactions energy: -173.996 where: short stacking energy: -101.425 Base-Backbone interact. energy: -0.958 local terms energy: -155.206635 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -217.633668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.633668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.633668 (E_RNA) where: Base-Base interactions energy: -92.350 where: short stacking energy: -74.381 Base-Backbone interact. energy: -2.093 local terms energy: -123.190404 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: 2.372 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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -766.467705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.467705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.467705 (E_RNA) where: Base-Base interactions energy: -516.992 where: short stacking energy: -232.189 Base-Backbone interact. energy: -0.882 local terms energy: -248.593948 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -748.368067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.368067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.368067 (E_RNA) where: Base-Base interactions energy: -503.754 where: short stacking energy: -221.067 Base-Backbone interact. energy: -0.263 local terms energy: -244.350804 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -692.008243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.008243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.008243 (E_RNA) where: Base-Base interactions energy: -464.218 where: short stacking energy: -199.171 Base-Backbone interact. energy: -1.579 local terms energy: -226.211828 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -55.892 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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -686.746050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.746050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.746050 (E_RNA) where: Base-Base interactions energy: -455.243 where: short stacking energy: -211.190 Base-Backbone interact. energy: -0.189 local terms energy: -231.314535 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -623.251499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.251499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.251499 (E_RNA) where: Base-Base interactions energy: -418.661 where: short stacking energy: -197.855 Base-Backbone interact. energy: 1.005 local terms energy: -205.595008 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -31.508 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -546.653492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.653492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653492 (E_RNA) where: Base-Base interactions energy: -340.147 where: short stacking energy: -184.379 Base-Backbone interact. energy: -2.240 local terms energy: -204.266023 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -527.909074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.909074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909074 (E_RNA) where: Base-Base interactions energy: -334.810 where: short stacking energy: -168.729 Base-Backbone interact. energy: -1.081 local terms energy: -192.018648 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -39.959 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: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -389.801545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.801545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.801545 (E_RNA) where: Base-Base interactions energy: -239.074 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.142 local terms energy: -150.586051 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -19.759 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: 313 Temperature: 1.300000 Total energy: -280.841410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.841410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.841410 (E_RNA) where: Base-Base interactions energy: -143.826 where: short stacking energy: -83.170 Base-Backbone interact. energy: -1.163 local terms energy: -135.852739 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -28.610 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: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -208.527590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.527590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.527590 (E_RNA) where: Base-Base interactions energy: -84.931 where: short stacking energy: -43.076 Base-Backbone interact. energy: -2.005 local terms energy: -121.591252 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: 10.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -770.789910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.789910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.789910 (E_RNA) where: Base-Base interactions energy: -531.113 where: short stacking energy: -231.651 Base-Backbone interact. energy: -0.549 local terms energy: -239.127874 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -766.096366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.096366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.096366 (E_RNA) where: Base-Base interactions energy: -517.707 where: short stacking energy: -241.728 Base-Backbone interact. energy: -1.433 local terms energy: -246.957234 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -708.676469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.676469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.676469 (E_RNA) where: Base-Base interactions energy: -472.023 where: short stacking energy: -234.493 Base-Backbone interact. energy: -1.616 local terms energy: -235.037234 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -66.009 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: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -681.008947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.008947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.008947 (E_RNA) where: Base-Base interactions energy: -450.524 where: short stacking energy: -200.682 Base-Backbone interact. energy: -0.486 local terms energy: -229.998026 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -647.812117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.812117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.812117 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -201.952 Base-Backbone interact. energy: -0.357 local terms energy: -211.774235 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -55.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -561.556984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.556984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.556984 (E_RNA) where: Base-Base interactions energy: -362.853 where: short stacking energy: -191.428 Base-Backbone interact. energy: 0.878 local terms energy: -199.581604 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -563.825460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825460 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.484 local terms energy: -205.058403 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -27.012 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: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -378.529721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.529721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.529721 (E_RNA) where: Base-Base interactions energy: -215.693 where: short stacking energy: -124.145 Base-Backbone interact. energy: 0.039 local terms energy: -162.875867 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -18.515 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -296.116105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.116105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.116105 (E_RNA) where: Base-Base interactions energy: -145.643 where: short stacking energy: -74.706 Base-Backbone interact. energy: 0.607 local terms energy: -151.080316 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -202.491309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.491309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.491309 (E_RNA) where: Base-Base interactions energy: -62.977 where: short stacking energy: -58.441 Base-Backbone interact. energy: 0.260 local terms energy: -139.773983 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -787.337699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.337699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.337699 (E_RNA) where: Base-Base interactions energy: -546.426 where: short stacking energy: -242.801 Base-Backbone interact. energy: -0.725 local terms energy: -240.187419 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -67.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -742.959719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.959719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.959719 (E_RNA) where: Base-Base interactions energy: -504.832 where: short stacking energy: -245.439 Base-Backbone interact. energy: -0.630 local terms energy: -237.498141 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -688.982039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.982039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.982039 (E_RNA) where: Base-Base interactions energy: -459.701 where: short stacking energy: -209.422 Base-Backbone interact. energy: 0.485 local terms energy: -229.766011 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -62.074 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: 315 Temperature: 1.050000 Total energy: -682.497566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.497566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.497566 (E_RNA) where: Base-Base interactions energy: -457.340 where: short stacking energy: -211.572 Base-Backbone interact. energy: -0.880 local terms energy: -224.277445 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -54.951 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -590.700205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700205 (E_RNA) where: Base-Base interactions energy: -381.588 where: short stacking energy: -176.395 Base-Backbone interact. energy: -2.174 local terms energy: -206.938549 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -47.537 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: 315 Temperature: 1.150000 Total energy: -562.491873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.491873 (E_RNA) where: Base-Base interactions energy: -351.408 where: short stacking energy: -193.756 Base-Backbone interact. energy: -1.072 local terms energy: -210.012187 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -54.317 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -531.354256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.354256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.354256 (E_RNA) where: Base-Base interactions energy: -341.614 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.908 local terms energy: -188.832478 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -396.999607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.999607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.999607 (E_RNA) where: Base-Base interactions energy: -223.281 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.684 local terms energy: -173.034275 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -27.948 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: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -289.879100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.879100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.879100 (E_RNA) where: Base-Base interactions energy: -145.129 where: short stacking energy: -75.604 Base-Backbone interact. energy: -2.889 local terms energy: -141.861183 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -5.978 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: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -214.946252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.946252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.946252 (E_RNA) where: Base-Base interactions energy: -100.892 where: short stacking energy: -69.134 Base-Backbone interact. energy: 1.783 local terms energy: -115.837748 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -15.718 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -770.885962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.885962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.885962 (E_RNA) where: Base-Base interactions energy: -530.104 where: short stacking energy: -244.663 Base-Backbone interact. energy: -1.270 local terms energy: -239.512049 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -67.500 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: 316 Temperature: 0.950000 Total energy: -755.478946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.478946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.478946 (E_RNA) where: Base-Base interactions energy: -512.773 where: short stacking energy: -242.477 Base-Backbone interact. energy: -1.694 local terms energy: -241.012210 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -74.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -712.902834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.902834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.902834 (E_RNA) where: Base-Base interactions energy: -483.866 where: short stacking energy: -215.913 Base-Backbone interact. energy: -1.551 local terms energy: -227.485425 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -59.765 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -682.156838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.156838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.156838 (E_RNA) where: Base-Base interactions energy: -459.083 where: short stacking energy: -208.583 Base-Backbone interact. energy: -1.345 local terms energy: -221.728842 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -569.442449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.442449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442449 (E_RNA) where: Base-Base interactions energy: -350.417 where: short stacking energy: -157.918 Base-Backbone interact. energy: -2.618 local terms energy: -216.407229 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -517.518061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.518061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.518061 (E_RNA) where: Base-Base interactions energy: -321.169 where: short stacking energy: -174.281 Base-Backbone interact. energy: 0.292 local terms energy: -196.640983 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -43.335 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: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -516.878858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.878858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.878858 (E_RNA) where: Base-Base interactions energy: -334.732 where: short stacking energy: -174.260 Base-Backbone interact. energy: -0.634 local terms energy: -181.513305 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -401.483410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.483410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.483410 (E_RNA) where: Base-Base interactions energy: -226.178 where: short stacking energy: -134.743 Base-Backbone interact. energy: -1.072 local terms energy: -174.233467 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -31.235 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -298.642696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.642696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.642696 (E_RNA) where: Base-Base interactions energy: -162.120 where: short stacking energy: -91.492 Base-Backbone interact. energy: -0.553 local terms energy: -135.969507 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -228.165313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.165313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.165313 (E_RNA) where: Base-Base interactions energy: -93.598 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.117 local terms energy: -134.451077 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -9.055 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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -773.878737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.878737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.878737 (E_RNA) where: Base-Base interactions energy: -530.584 where: short stacking energy: -240.666 Base-Backbone interact. energy: 0.009 local terms energy: -243.303555 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -59.790 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -734.306063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.306063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.306063 (E_RNA) where: Base-Base interactions energy: -506.826 where: short stacking energy: -226.653 Base-Backbone interact. energy: -0.723 local terms energy: -226.757621 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -69.892 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: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -695.080777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.080777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.080777 (E_RNA) where: Base-Base interactions energy: -473.336 where: short stacking energy: -213.899 Base-Backbone interact. energy: -0.447 local terms energy: -221.297187 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -59.256 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: 317 Temperature: 1.050000 Total energy: -653.489898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.489898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.489898 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -210.651 Base-Backbone interact. energy: -0.596 local terms energy: -210.805020 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -53.593 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: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -615.160844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.160844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.160844 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -200.521 Base-Backbone interact. energy: -2.039 local terms energy: -211.187331 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -55.490 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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -534.463315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.463315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.463315 (E_RNA) where: Base-Base interactions energy: -338.131 where: short stacking energy: -164.178 Base-Backbone interact. energy: 2.345 local terms energy: -198.677522 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -28.116 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -512.055795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.055795 (E_RNA) where: Base-Base interactions energy: -334.684 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.627 local terms energy: -176.744713 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.986 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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -386.884355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.884355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.884355 (E_RNA) where: Base-Base interactions energy: -225.722 where: short stacking energy: -110.370 Base-Backbone interact. energy: 5.357 local terms energy: -166.519043 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -25.919 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -288.427486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.427486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.427486 (E_RNA) where: Base-Base interactions energy: -119.501 where: short stacking energy: -68.375 Base-Backbone interact. energy: 0.496 local terms energy: -169.422221 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -6.856 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -200.277678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.277678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.277678 (E_RNA) where: Base-Base interactions energy: -74.585 where: short stacking energy: -66.050 Base-Backbone interact. energy: -0.203 local terms energy: -125.489935 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: 2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -770.656978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.656978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.656978 (E_RNA) where: Base-Base interactions energy: -529.500 where: short stacking energy: -253.930 Base-Backbone interact. energy: -0.046 local terms energy: -241.111009 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -72.110 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -740.197361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.197361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.197361 (E_RNA) where: Base-Base interactions energy: -511.938 where: short stacking energy: -231.179 Base-Backbone interact. energy: -1.194 local terms energy: -227.064500 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -60.486 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -706.808397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.808397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.808397 (E_RNA) where: Base-Base interactions energy: -468.804 where: short stacking energy: -218.471 Base-Backbone interact. energy: -1.032 local terms energy: -236.972190 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -665.121800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.121800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.121800 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -202.944 Base-Backbone interact. energy: -1.122 local terms energy: -220.590916 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -622.329118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.329118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.329118 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -187.356 Base-Backbone interact. energy: -0.999 local terms energy: -204.922650 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -48.394 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -524.459722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.459722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.459722 (E_RNA) where: Base-Base interactions energy: -323.837 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.816 local terms energy: -199.806974 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -40.853 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: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -548.211754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.211754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.211754 (E_RNA) where: Base-Base interactions energy: -351.667 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.177 local terms energy: -196.367428 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -400.181032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.181032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.181032 (E_RNA) where: Base-Base interactions energy: -234.716 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.190 local terms energy: -165.274904 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -291.049244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.049244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.049244 (E_RNA) where: Base-Base interactions energy: -141.287 where: short stacking energy: -93.821 Base-Backbone interact. energy: -1.480 local terms energy: -148.282120 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -28.164 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -217.310872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.310872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.310872 (E_RNA) where: Base-Base interactions energy: -87.066 where: short stacking energy: -67.995 Base-Backbone interact. energy: 0.390 local terms energy: -130.634502 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -6.301 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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -767.403618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.403618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.403618 (E_RNA) where: Base-Base interactions energy: -511.704 where: short stacking energy: -248.684 Base-Backbone interact. energy: -0.714 local terms energy: -254.986088 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -713.702623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.702623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.702623 (E_RNA) where: Base-Base interactions energy: -465.849 where: short stacking energy: -223.725 Base-Backbone interact. energy: -0.526 local terms energy: -247.328151 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -67.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -732.043664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.043664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.043664 (E_RNA) where: Base-Base interactions energy: -492.089 where: short stacking energy: -234.991 Base-Backbone interact. energy: -0.563 local terms energy: -239.391343 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -633.302296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.302296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.302296 (E_RNA) where: Base-Base interactions energy: -410.818 where: short stacking energy: -189.055 Base-Backbone interact. energy: 0.485 local terms energy: -222.968947 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -55.952 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -659.126822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.126822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.126822 (E_RNA) where: Base-Base interactions energy: -445.261 where: short stacking energy: -205.502 Base-Backbone interact. energy: -0.295 local terms energy: -213.570909 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -61.988 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -535.504303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.504303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.504303 (E_RNA) where: Base-Base interactions energy: -357.548 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.227 local terms energy: -177.728715 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -535.784502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.784502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.784502 (E_RNA) where: Base-Base interactions energy: -361.804 where: short stacking energy: -184.327 Base-Backbone interact. energy: 1.331 local terms energy: -175.310586 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -54.513 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: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -373.470485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.470485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.470485 (E_RNA) where: Base-Base interactions energy: -212.138 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.158 local terms energy: -161.174618 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -277.361944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.361944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.361944 (E_RNA) where: Base-Base interactions energy: -145.473 where: short stacking energy: -94.824 Base-Backbone interact. energy: -1.174 local terms energy: -130.715419 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -3.423 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: 319 Temperature: 1.350000 Total energy: -209.481995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.481995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.481995 (E_RNA) where: Base-Base interactions energy: -63.708 where: short stacking energy: -47.983 Base-Backbone interact. energy: 0.472 local terms energy: -146.245706 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -29.423 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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -781.802964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.802964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.802964 (E_RNA) where: Base-Base interactions energy: -519.600 where: short stacking energy: -259.539 Base-Backbone interact. energy: -0.022 local terms energy: -262.180457 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -75.084 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -709.779780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.779780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.779780 (E_RNA) where: Base-Base interactions energy: -462.422 where: short stacking energy: -210.643 Base-Backbone interact. energy: -0.747 local terms energy: -246.610259 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -65.179 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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -736.277111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.277111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.277111 (E_RNA) where: Base-Base interactions energy: -509.023 where: short stacking energy: -225.359 Base-Backbone interact. energy: -1.505 local terms energy: -225.749903 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -63.463 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: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -642.610285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.610285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.610285 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -205.577 Base-Backbone interact. energy: -0.702 local terms energy: -219.045650 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -60.146 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: 320 Temperature: 1.100000 Total energy: -658.739445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.739445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.739445 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -196.997 Base-Backbone interact. energy: -1.315 local terms energy: -236.344989 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -61.129 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -589.631926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.631926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631926 (E_RNA) where: Base-Base interactions energy: -371.670 where: short stacking energy: -174.388 Base-Backbone interact. energy: -0.556 local terms energy: -217.406280 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -49.027 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: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -533.149621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.149621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.149621 (E_RNA) where: Base-Base interactions energy: -336.518 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.722 local terms energy: -195.910301 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -46.235 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: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -383.537430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.537430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.537430 (E_RNA) where: Base-Base interactions energy: -204.363 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.266 local terms energy: -178.908201 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -26.747 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -282.842038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.842038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.842038 (E_RNA) where: Base-Base interactions energy: -132.028 where: short stacking energy: -93.816 Base-Backbone interact. energy: -1.025 local terms energy: -149.789381 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -197.190457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.190457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.190457 (E_RNA) where: Base-Base interactions energy: -77.355 where: short stacking energy: -71.374 Base-Backbone interact. energy: -1.805 local terms energy: -118.030207 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: 4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -767.925522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.925522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.925522 (E_RNA) where: Base-Base interactions energy: -510.693 where: short stacking energy: -260.884 Base-Backbone interact. energy: -1.185 local terms energy: -256.047752 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -725.952425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.952425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.952425 (E_RNA) where: Base-Base interactions energy: -494.027 where: short stacking energy: -221.901 Base-Backbone interact. energy: -1.026 local terms energy: -230.899368 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -64.506 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -704.168615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.168615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.168615 (E_RNA) where: Base-Base interactions energy: -460.794 where: short stacking energy: -226.772 Base-Backbone interact. energy: -0.302 local terms energy: -243.072353 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -62.406 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -686.274822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.274822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.274822 (E_RNA) where: Base-Base interactions energy: -452.019 where: short stacking energy: -203.348 Base-Backbone interact. energy: -0.086 local terms energy: -234.170097 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -59.475 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -614.251763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.251763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251763 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -208.379 Base-Backbone interact. energy: -0.856 local terms energy: -200.776446 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -575.566553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.566553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566553 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -175.640 Base-Backbone interact. energy: -0.187 local terms energy: -188.401116 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -519.636869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.636869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.636869 (E_RNA) where: Base-Base interactions energy: -329.194 where: short stacking energy: -165.159 Base-Backbone interact. energy: -2.594 local terms energy: -187.848586 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -39.751 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: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -379.503486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.503486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.503486 (E_RNA) where: Base-Base interactions energy: -241.651 where: short stacking energy: -109.885 Base-Backbone interact. energy: -0.039 local terms energy: -137.814311 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -10.560 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -277.595578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.595578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.595578 (E_RNA) where: Base-Base interactions energy: -152.288 where: short stacking energy: -82.240 Base-Backbone interact. energy: 1.038 local terms energy: -126.345885 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -0.835 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: 321 Temperature: 1.350000 Total energy: -208.499039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.499039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.499039 (E_RNA) where: Base-Base interactions energy: -82.918 where: short stacking energy: -75.370 Base-Backbone interact. energy: -0.692 local terms energy: -124.889286 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -736.161935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.161935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.161935 (E_RNA) where: Base-Base interactions energy: -478.220 where: short stacking energy: -228.408 Base-Backbone interact. energy: -0.849 local terms energy: -257.092501 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -741.165139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.165139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.165139 (E_RNA) where: Base-Base interactions energy: -499.853 where: short stacking energy: -243.145 Base-Backbone interact. energy: -0.801 local terms energy: -240.511349 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -70.219 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: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -717.378242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.378242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.378242 (E_RNA) where: Base-Base interactions energy: -483.440 where: short stacking energy: -206.058 Base-Backbone interact. energy: -2.187 local terms energy: -231.750509 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -65.699 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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -651.983995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.983995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.983995 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -192.163 Base-Backbone interact. energy: -1.072 local terms energy: -220.438392 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -55.340 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -612.761033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.761033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.761033 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -175.397 Base-Backbone interact. energy: -1.262 local terms energy: -222.010693 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -553.869675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.869675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.869675 (E_RNA) where: Base-Base interactions energy: -371.821 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.802 local terms energy: -181.246141 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -39.389 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -521.479203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.479203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479203 (E_RNA) where: Base-Base interactions energy: -310.803 where: short stacking energy: -158.749 Base-Backbone interact. energy: -1.337 local terms energy: -209.339241 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -383.983385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.983385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.983385 (E_RNA) where: Base-Base interactions energy: -239.724 where: short stacking energy: -117.374 Base-Backbone interact. energy: -0.876 local terms energy: -143.382745 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -18.614 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -299.791434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.791434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.791434 (E_RNA) where: Base-Base interactions energy: -148.468 where: short stacking energy: -84.212 Base-Backbone interact. energy: -1.318 local terms energy: -150.005492 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -6.092 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -221.759711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.759711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.759711 (E_RNA) where: Base-Base interactions energy: -77.100 where: short stacking energy: -68.066 Base-Backbone interact. energy: -1.208 local terms energy: -143.451605 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -736.966597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.966597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.966597 (E_RNA) where: Base-Base interactions energy: -489.314 where: short stacking energy: -227.639 Base-Backbone interact. energy: -2.324 local terms energy: -245.328153 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -65.940 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -745.095039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.095039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.095039 (E_RNA) where: Base-Base interactions energy: -500.857 where: short stacking energy: -247.965 Base-Backbone interact. energy: -0.113 local terms energy: -244.124381 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -714.513011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.513011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.513011 (E_RNA) where: Base-Base interactions energy: -494.369 where: short stacking energy: -231.248 Base-Backbone interact. energy: -0.786 local terms energy: -219.358878 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -63.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -624.251566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.251566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.251566 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -181.623 Base-Backbone interact. energy: -0.489 local terms energy: -217.143345 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -664.526387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.526387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.526387 (E_RNA) where: Base-Base interactions energy: -444.980 where: short stacking energy: -210.417 Base-Backbone interact. energy: -0.995 local terms energy: -218.551490 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -560.401748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.401748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.401748 (E_RNA) where: Base-Base interactions energy: -355.370 where: short stacking energy: -185.295 Base-Backbone interact. energy: -0.893 local terms energy: -204.138420 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -48.514 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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -572.918685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.918685 (E_RNA) where: Base-Base interactions energy: -373.856 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.867 local terms energy: -198.195812 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -42.111 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: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -385.886953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.886953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.886953 (E_RNA) where: Base-Base interactions energy: -225.245 where: short stacking energy: -118.350 Base-Backbone interact. energy: -1.209 local terms energy: -159.432402 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -21.171 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -303.882059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.882059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.882059 (E_RNA) where: Base-Base interactions energy: -151.083 where: short stacking energy: -88.182 Base-Backbone interact. energy: -1.075 local terms energy: -151.724777 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -11.120 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -217.035928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.035928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.035928 (E_RNA) where: Base-Base interactions energy: -78.838 where: short stacking energy: -69.285 Base-Backbone interact. energy: 3.987 local terms energy: -142.184491 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: 5.651 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: 324 Temperature: 0.900000 Total energy: -762.749409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.749409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.749409 (E_RNA) where: Base-Base interactions energy: -507.864 where: short stacking energy: -250.148 Base-Backbone interact. energy: -1.771 local terms energy: -253.114800 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -64.975 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -727.898314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.898314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.898314 (E_RNA) where: Base-Base interactions energy: -489.655 where: short stacking energy: -234.329 Base-Backbone interact. energy: -0.598 local terms energy: -237.645619 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -71.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -722.126728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.126728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.126728 (E_RNA) where: Base-Base interactions energy: -487.449 where: short stacking energy: -203.697 Base-Backbone interact. energy: 0.341 local terms energy: -235.019182 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -64.173 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -632.341289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.341289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.341289 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -207.128 Base-Backbone interact. energy: -0.394 local terms energy: -217.163736 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -672.418136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.418136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.418136 (E_RNA) where: Base-Base interactions energy: -457.387 where: short stacking energy: -215.091 Base-Backbone interact. energy: -0.083 local terms energy: -214.947692 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -54.936 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -549.964466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.964466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964466 (E_RNA) where: Base-Base interactions energy: -350.612 where: short stacking energy: -173.528 Base-Backbone interact. energy: -1.572 local terms energy: -197.780375 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -39.730 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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -565.159635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.159635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159635 (E_RNA) where: Base-Base interactions energy: -383.373 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.182 local terms energy: -181.604551 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.891 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -408.498473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.498473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.498473 (E_RNA) where: Base-Base interactions energy: -234.472 where: short stacking energy: -137.559 Base-Backbone interact. energy: -1.280 local terms energy: -172.746428 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -26.725 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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -226.718236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.718236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.718236 (E_RNA) where: Base-Base interactions energy: -101.838 where: short stacking energy: -86.216 Base-Backbone interact. energy: -0.185 local terms energy: -124.694990 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: 2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -292.160311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.160311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.160311 (E_RNA) where: Base-Base interactions energy: -157.390 where: short stacking energy: -91.999 Base-Backbone interact. energy: -1.095 local terms energy: -133.676131 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -9.186 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: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -766.512469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.512469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.512469 (E_RNA) where: Base-Base interactions energy: -508.060 where: short stacking energy: -258.530 Base-Backbone interact. energy: -0.113 local terms energy: -258.339921 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -73.340 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -714.069637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.069637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.069637 (E_RNA) where: Base-Base interactions energy: -465.399 where: short stacking energy: -229.837 Base-Backbone interact. energy: -0.931 local terms energy: -247.739854 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -65.918 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -735.409664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.409664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.409664 (E_RNA) where: Base-Base interactions energy: -524.379 where: short stacking energy: -241.879 Base-Backbone interact. energy: 2.410 local terms energy: -213.440351 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -670.199588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.199588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.199588 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -208.497 Base-Backbone interact. energy: -0.442 local terms energy: -230.813812 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -629.565226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.565226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.565226 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -199.630 Base-Backbone interact. energy: -0.197 local terms energy: -206.692081 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -53.518 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: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -586.542224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542224 (E_RNA) where: Base-Base interactions energy: -383.022 where: short stacking energy: -192.742 Base-Backbone interact. energy: -1.188 local terms energy: -202.332762 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -542.417075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.417075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.417075 (E_RNA) where: Base-Base interactions energy: -350.163 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.763 local terms energy: -191.491464 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -377.177822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.177822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.177822 (E_RNA) where: Base-Base interactions energy: -210.992 where: short stacking energy: -115.757 Base-Backbone interact. energy: 1.656 local terms energy: -167.841882 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -26.942 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: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -267.898945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.898945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.898945 (E_RNA) where: Base-Base interactions energy: -130.362 where: short stacking energy: -99.150 Base-Backbone interact. energy: 0.803 local terms energy: -138.339311 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -295.809730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.809730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.809730 (E_RNA) where: Base-Base interactions energy: -167.372 where: short stacking energy: -88.738 Base-Backbone interact. energy: -0.990 local terms energy: -127.448373 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -718.200924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.200924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.200924 (E_RNA) where: Base-Base interactions energy: -476.226 where: short stacking energy: -221.615 Base-Backbone interact. energy: -0.089 local terms energy: -241.885842 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -746.495713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.495713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.495713 (E_RNA) where: Base-Base interactions energy: -497.320 where: short stacking energy: -224.001 Base-Backbone interact. energy: -1.647 local terms energy: -247.528132 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -66.445 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: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -684.889974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.889974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.889974 (E_RNA) where: Base-Base interactions energy: -462.848 where: short stacking energy: -214.201 Base-Backbone interact. energy: -0.836 local terms energy: -221.206419 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -715.283061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.283061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.283061 (E_RNA) where: Base-Base interactions energy: -482.825 where: short stacking energy: -218.417 Base-Backbone interact. energy: -0.273 local terms energy: -232.185360 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -604.204730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.204730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.204730 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -182.846 Base-Backbone interact. energy: 0.346 local terms energy: -207.491642 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -610.511588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.511588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.511588 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -201.135 Base-Backbone interact. energy: -1.119 local terms energy: -196.120045 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -556.611390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.611390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.611390 (E_RNA) where: Base-Base interactions energy: -353.249 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.252 local terms energy: -203.110601 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -46.258 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: 326 Temperature: 1.250000 Total energy: -391.045550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.045550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.045550 (E_RNA) where: Base-Base interactions energy: -219.612 where: short stacking energy: -127.238 Base-Backbone interact. energy: 0.515 local terms energy: -171.948745 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -340.239835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.239835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.239835 (E_RNA) where: Base-Base interactions energy: -200.454 where: short stacking energy: -93.445 Base-Backbone interact. energy: 2.106 local terms energy: -141.891172 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -11.701 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -197.322687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.322687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.322687 (E_RNA) where: Base-Base interactions energy: -73.354 where: short stacking energy: -68.276 Base-Backbone interact. energy: -0.558 local terms energy: -123.411605 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -5.903 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -718.315388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.315388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.315388 (E_RNA) where: Base-Base interactions energy: -490.269 where: short stacking energy: -225.075 Base-Backbone interact. energy: -0.022 local terms energy: -228.023622 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -63.903 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -738.916309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.916309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.916309 (E_RNA) where: Base-Base interactions energy: -499.997 where: short stacking energy: -241.330 Base-Backbone interact. energy: -1.604 local terms energy: -237.315442 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -72.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -688.546232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.546232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.546232 (E_RNA) where: Base-Base interactions energy: -452.719 where: short stacking energy: -202.026 Base-Backbone interact. energy: -0.980 local terms energy: -234.847063 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -708.348449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.348449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.348449 (E_RNA) where: Base-Base interactions energy: -486.041 where: short stacking energy: -225.168 Base-Backbone interact. energy: -1.506 local terms energy: -220.801370 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -56.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -616.054866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.054866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.054866 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -188.674 Base-Backbone interact. energy: -1.580 local terms energy: -215.930440 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -592.080972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.080972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080972 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -176.045 Base-Backbone interact. energy: 2.354 local terms energy: -193.373666 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -43.804 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: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -507.470032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.470032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.470032 (E_RNA) where: Base-Base interactions energy: -319.382 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.873 local terms energy: -187.215070 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -34.541 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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -389.457451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.457451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.457451 (E_RNA) where: Base-Base interactions energy: -221.768 where: short stacking energy: -122.039 Base-Backbone interact. energy: -1.288 local terms energy: -166.401084 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -351.893356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.893356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.893356 (E_RNA) where: Base-Base interactions energy: -193.174 where: short stacking energy: -103.693 Base-Backbone interact. energy: -1.228 local terms energy: -157.491154 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -24.702 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: 327 Temperature: 1.350000 Total energy: -232.291845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.291845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.291845 (E_RNA) where: Base-Base interactions energy: -99.362 where: short stacking energy: -65.163 Base-Backbone interact. energy: -0.408 local terms energy: -132.522117 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -5.720 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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -774.413950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.413950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.413950 (E_RNA) where: Base-Base interactions energy: -520.097 where: short stacking energy: -252.103 Base-Backbone interact. energy: -0.731 local terms energy: -253.586001 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -72.325 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: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -715.129158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.129158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.129158 (E_RNA) where: Base-Base interactions energy: -471.796 where: short stacking energy: -220.702 Base-Backbone interact. energy: -1.136 local terms energy: -242.197141 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -64.776 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -690.131431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.131431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.131431 (E_RNA) where: Base-Base interactions energy: -452.948 where: short stacking energy: -210.470 Base-Backbone interact. energy: -1.905 local terms energy: -235.278073 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -61.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -680.591053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.591053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.591053 (E_RNA) where: Base-Base interactions energy: -462.039 where: short stacking energy: -207.001 Base-Backbone interact. energy: -0.367 local terms energy: -218.185665 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -55.391 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -578.636689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636689 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -194.022 Base-Backbone interact. energy: -0.071 local terms energy: -196.347504 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -550.058333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.058333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.058333 (E_RNA) where: Base-Base interactions energy: -348.758 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.334 local terms energy: -200.966520 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -489.103954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.103954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.103954 (E_RNA) where: Base-Base interactions energy: -304.297 where: short stacking energy: -165.483 Base-Backbone interact. energy: 1.926 local terms energy: -186.732622 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -35.739 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -375.747898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.747898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.747898 (E_RNA) where: Base-Base interactions energy: -208.149 where: short stacking energy: -101.493 Base-Backbone interact. energy: -0.997 local terms energy: -166.602071 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -14.803 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -312.279432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.279432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.279432 (E_RNA) where: Base-Base interactions energy: -164.511 where: short stacking energy: -108.516 Base-Backbone interact. energy: -0.664 local terms energy: -147.103821 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -14.766 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -208.209876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.209876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.209876 (E_RNA) where: Base-Base interactions energy: -74.824 where: short stacking energy: -71.206 Base-Backbone interact. energy: 0.156 local terms energy: -133.541743 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: 4.591 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -753.916394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.916394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.916394 (E_RNA) where: Base-Base interactions energy: -489.843 where: short stacking energy: -238.779 Base-Backbone interact. energy: -0.497 local terms energy: -263.575825 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -75.835 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -718.673967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.673967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.673967 (E_RNA) where: Base-Base interactions energy: -484.901 where: short stacking energy: -223.390 Base-Backbone interact. energy: -0.915 local terms energy: -232.858222 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -62.636 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -728.319851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.319851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.319851 (E_RNA) where: Base-Base interactions energy: -501.105 where: short stacking energy: -215.350 Base-Backbone interact. energy: -0.631 local terms energy: -226.582973 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -674.770711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.770711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.770711 (E_RNA) where: Base-Base interactions energy: -460.580 where: short stacking energy: -227.710 Base-Backbone interact. energy: -0.818 local terms energy: -213.372962 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -63.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -573.805187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805187 (E_RNA) where: Base-Base interactions energy: -366.177 where: short stacking energy: -173.602 Base-Backbone interact. energy: 0.610 local terms energy: -208.238434 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -30.831 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: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -596.909658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.909658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.909658 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -181.185 Base-Backbone interact. energy: -1.115 local terms energy: -220.249249 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -508.647553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.647553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.647553 (E_RNA) where: Base-Base interactions energy: -319.161 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.791 local terms energy: -188.696074 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -401.513917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.513917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.513917 (E_RNA) where: Base-Base interactions energy: -243.896 where: short stacking energy: -134.560 Base-Backbone interact. energy: -0.878 local terms energy: -156.740227 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -22.681 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -337.758434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.758434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.758434 (E_RNA) where: Base-Base interactions energy: -190.570 where: short stacking energy: -107.063 Base-Backbone interact. energy: -0.720 local terms energy: -146.467946 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -20.151 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: 329 Temperature: 1.350000 Total energy: -189.227069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.227069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.227069 (E_RNA) where: Base-Base interactions energy: -66.034 where: short stacking energy: -62.050 Base-Backbone interact. energy: -1.251 local terms energy: -121.941469 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: 0.912 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -760.130416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.130416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.130416 (E_RNA) where: Base-Base interactions energy: -507.984 where: short stacking energy: -231.457 Base-Backbone interact. energy: 0.186 local terms energy: -252.332681 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -35.707 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -715.556972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.556972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.556972 (E_RNA) where: Base-Base interactions energy: -477.248 where: short stacking energy: -222.556 Base-Backbone interact. energy: -0.273 local terms energy: -238.036352 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -64.450 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -732.116624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.116624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.116624 (E_RNA) where: Base-Base interactions energy: -519.490 where: short stacking energy: -235.308 Base-Backbone interact. energy: 0.603 local terms energy: -213.229332 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -674.458815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.458815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.458815 (E_RNA) where: Base-Base interactions energy: -456.854 where: short stacking energy: -209.499 Base-Backbone interact. energy: -0.670 local terms energy: -216.935088 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -58.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -626.066916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.066916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.066916 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -189.758 Base-Backbone interact. energy: -0.432 local terms energy: -206.970254 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -556.738120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.738120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738120 (E_RNA) where: Base-Base interactions energy: -367.803 where: short stacking energy: -175.940 Base-Backbone interact. energy: 2.511 local terms energy: -191.446189 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -42.742 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -514.682550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.682550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.682550 (E_RNA) where: Base-Base interactions energy: -318.439 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.424 local terms energy: -195.818907 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -399.010900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.010900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.010900 (E_RNA) where: Base-Base interactions energy: -227.633 where: short stacking energy: -124.626 Base-Backbone interact. energy: 0.723 local terms energy: -172.101628 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -26.259 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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -332.104300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.104300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.104300 (E_RNA) where: Base-Base interactions energy: -203.478 where: short stacking energy: -102.544 Base-Backbone interact. energy: 2.534 local terms energy: -131.160632 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -192.890153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.890153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.890153 (E_RNA) where: Base-Base interactions energy: -78.786 where: short stacking energy: -74.759 Base-Backbone interact. energy: -1.724 local terms energy: -112.380561 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: 2.669 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: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -769.518861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.518861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.518861 (E_RNA) where: Base-Base interactions energy: -523.611 where: short stacking energy: -240.789 Base-Backbone interact. energy: -1.612 local terms energy: -244.295908 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -74.549 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -729.503326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.503326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.503326 (E_RNA) where: Base-Base interactions energy: -488.576 where: short stacking energy: -223.052 Base-Backbone interact. energy: -0.101 local terms energy: -240.826277 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -62.628 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -702.790967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.790967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.790967 (E_RNA) where: Base-Base interactions energy: -469.959 where: short stacking energy: -208.724 Base-Backbone interact. energy: -1.382 local terms energy: -231.449347 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -704.637631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.637631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.637631 (E_RNA) where: Base-Base interactions energy: -472.861 where: short stacking energy: -216.031 Base-Backbone interact. energy: 1.971 local terms energy: -233.748078 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -58.058 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -637.481284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.481284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.481284 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -187.248 Base-Backbone interact. energy: -0.117 local terms energy: -232.582781 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -610.653061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.653061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.653061 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -192.453 Base-Backbone interact. energy: 5.386 local terms energy: -214.524975 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -55.355 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: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -505.544789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.544789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544789 (E_RNA) where: Base-Base interactions energy: -307.308 where: short stacking energy: -157.260 Base-Backbone interact. energy: -1.115 local terms energy: -197.122322 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -24.739 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: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -327.026255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.026255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.026255 (E_RNA) where: Base-Base interactions energy: -173.925 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.540 local terms energy: -152.561274 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -367.445122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.445122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.445122 (E_RNA) where: Base-Base interactions energy: -215.512 where: short stacking energy: -114.853 Base-Backbone interact. energy: -1.153 local terms energy: -150.780460 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -26.862 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -231.902469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.902469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.902469 (E_RNA) where: Base-Base interactions energy: -91.183 where: short stacking energy: -79.129 Base-Backbone interact. energy: 0.662 local terms energy: -141.381128 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -771.131145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.131145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.131145 (E_RNA) where: Base-Base interactions energy: -514.024 where: short stacking energy: -252.957 Base-Backbone interact. energy: -1.657 local terms energy: -255.450564 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -35.386 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -740.937689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.937689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.937689 (E_RNA) where: Base-Base interactions energy: -521.300 where: short stacking energy: -225.487 Base-Backbone interact. energy: 1.175 local terms energy: -220.811953 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -34.946 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: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -723.333933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.333933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.333933 (E_RNA) where: Base-Base interactions energy: -495.294 where: short stacking energy: -228.243 Base-Backbone interact. energy: -0.679 local terms energy: -227.361531 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -60.070 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: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -665.921294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.921294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.921294 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -209.132 Base-Backbone interact. energy: 0.085 local terms energy: -224.481063 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -58.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -633.096438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.096438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.096438 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -201.239 Base-Backbone interact. energy: -0.296 local terms energy: -204.504320 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -60.572 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: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -595.849030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.849030 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -197.481 Base-Backbone interact. energy: -1.576 local terms energy: -203.674881 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -499.525734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.525734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.525734 (E_RNA) where: Base-Base interactions energy: -319.466 where: short stacking energy: -160.680 Base-Backbone interact. energy: 0.311 local terms energy: -180.370972 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -37.192 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: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -314.050394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.050394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.050394 (E_RNA) where: Base-Base interactions energy: -171.978 where: short stacking energy: -115.035 Base-Backbone interact. energy: -1.206 local terms energy: -140.866007 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -16.732 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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -383.813068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.813068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.813068 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.015 local terms energy: -165.490581 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -22.216 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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -191.301927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.301927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.301927 (E_RNA) where: Base-Base interactions energy: -87.256 where: short stacking energy: -61.768 Base-Backbone interact. energy: 1.032 local terms energy: -105.078041 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: 7.995 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: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -762.871784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.871784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.871784 (E_RNA) where: Base-Base interactions energy: -522.018 where: short stacking energy: -250.445 Base-Backbone interact. energy: -0.659 local terms energy: -240.194435 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -69.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -739.981479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.981479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.981479 (E_RNA) where: Base-Base interactions energy: -499.802 where: short stacking energy: -232.312 Base-Backbone interact. energy: -1.187 local terms energy: -238.992372 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -729.347668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.347668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.347668 (E_RNA) where: Base-Base interactions energy: -482.423 where: short stacking energy: -217.535 Base-Backbone interact. energy: -0.404 local terms energy: -246.521338 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -67.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -676.570209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.570209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.570209 (E_RNA) where: Base-Base interactions energy: -443.122 where: short stacking energy: -199.518 Base-Backbone interact. energy: -0.536 local terms energy: -232.912087 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -636.901158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.901158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.901158 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -190.827 Base-Backbone interact. energy: -1.639 local terms energy: -216.878190 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -617.924416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.924416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.924416 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.122 local terms energy: -215.005065 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -48.840 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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -502.677678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.677678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.677678 (E_RNA) where: Base-Base interactions energy: -328.037 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.235 local terms energy: -174.405839 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -40.429 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: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -401.830763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.830763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.830763 (E_RNA) where: Base-Base interactions energy: -226.020 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.181 local terms energy: -175.629341 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -23.711 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -288.556667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.556667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.556667 (E_RNA) where: Base-Base interactions energy: -145.959 where: short stacking energy: -89.001 Base-Backbone interact. energy: -1.986 local terms energy: -140.610836 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: 0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -233.022630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.022630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.022630 (E_RNA) where: Base-Base interactions energy: -92.498 where: short stacking energy: -76.950 Base-Backbone interact. energy: -1.060 local terms energy: -139.465268 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -8.712 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -774.253839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.253839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.253839 (E_RNA) where: Base-Base interactions energy: -510.086 where: short stacking energy: -246.181 Base-Backbone interact. energy: -1.743 local terms energy: -262.424942 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -75.301 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: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -731.782686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.782686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.782686 (E_RNA) where: Base-Base interactions energy: -501.342 where: short stacking energy: -228.260 Base-Backbone interact. energy: -0.868 local terms energy: -229.572459 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -63.420 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -739.021245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.021245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.021245 (E_RNA) where: Base-Base interactions energy: -489.067 where: short stacking energy: -230.110 Base-Backbone interact. energy: -0.036 local terms energy: -249.917818 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -618.157223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.157223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.157223 (E_RNA) where: Base-Base interactions energy: -392.441 where: short stacking energy: -183.730 Base-Backbone interact. energy: 0.780 local terms energy: -226.496491 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -56.278 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -625.441021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.441021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.441021 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -184.727 Base-Backbone interact. energy: -1.146 local terms energy: -214.771203 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -47.737 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: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -596.116924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.116924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.116924 (E_RNA) where: Base-Base interactions energy: -383.768 where: short stacking energy: -175.410 Base-Backbone interact. energy: -1.037 local terms energy: -211.312046 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -513.438793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.438793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.438793 (E_RNA) where: Base-Base interactions energy: -334.024 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.128 local terms energy: -179.286932 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -38.485 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -353.465156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.465156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.465156 (E_RNA) where: Base-Base interactions energy: -196.886 where: short stacking energy: -115.861 Base-Backbone interact. energy: 2.167 local terms energy: -158.746439 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -20.683 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -321.998260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.998260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.998260 (E_RNA) where: Base-Base interactions energy: -169.253 where: short stacking energy: -93.569 Base-Backbone interact. energy: -1.589 local terms energy: -151.155358 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -191.599052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.599052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.599052 (E_RNA) where: Base-Base interactions energy: -72.661 where: short stacking energy: -48.113 Base-Backbone interact. energy: -1.977 local terms energy: -116.961269 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: 14.235 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: 335 Temperature: 0.900000 Total energy: -762.067625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.067625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.067625 (E_RNA) where: Base-Base interactions energy: -517.617 where: short stacking energy: -244.650 Base-Backbone interact. energy: -0.502 local terms energy: -243.947815 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -752.929579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.929579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.929579 (E_RNA) where: Base-Base interactions energy: -510.452 where: short stacking energy: -224.897 Base-Backbone interact. energy: -1.408 local terms energy: -241.069742 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -37.050 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: 335 Temperature: 1.000000 Total energy: -749.229565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.229565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.229565 (E_RNA) where: Base-Base interactions energy: -493.492 where: short stacking energy: -230.051 Base-Backbone interact. energy: -0.283 local terms energy: -255.454787 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -78.145 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -628.495553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.495553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.495553 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -203.613 Base-Backbone interact. energy: -2.251 local terms energy: -223.123984 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -63.365 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -620.894374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.894374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.894374 (E_RNA) where: Base-Base interactions energy: -406.379 where: short stacking energy: -187.754 Base-Backbone interact. energy: -0.855 local terms energy: -213.660912 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -607.341950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.341950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.341950 (E_RNA) where: Base-Base interactions energy: -411.274 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.400 local terms energy: -195.667133 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -52.603 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: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -466.404870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.404870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.404870 (E_RNA) where: Base-Base interactions energy: -278.857 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.506 local terms energy: -187.041697 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -387.825023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.825023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.825023 (E_RNA) where: Base-Base interactions energy: -232.513 where: short stacking energy: -125.331 Base-Backbone interact. energy: -0.613 local terms energy: -154.698692 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -16.377 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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -350.389229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.389229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.389229 (E_RNA) where: Base-Base interactions energy: -212.727 where: short stacking energy: -101.547 Base-Backbone interact. energy: 0.831 local terms energy: -138.493150 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -24.045 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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -211.386175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.386175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.386175 (E_RNA) where: Base-Base interactions energy: -89.877 where: short stacking energy: -89.441 Base-Backbone interact. energy: -0.876 local terms energy: -120.633870 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -0.560 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -760.586538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.586538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.586538 (E_RNA) where: Base-Base interactions energy: -520.560 where: short stacking energy: -232.040 Base-Backbone interact. energy: -2.718 local terms energy: -237.307891 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -62.359 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: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -748.588568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.588568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.588568 (E_RNA) where: Base-Base interactions energy: -501.393 where: short stacking energy: -232.809 Base-Backbone interact. energy: -1.498 local terms energy: -245.697902 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -739.892289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.892289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.892289 (E_RNA) where: Base-Base interactions energy: -510.755 where: short stacking energy: -222.322 Base-Backbone interact. energy: -1.146 local terms energy: -227.991074 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -69.085 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: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -636.155832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.155832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.155832 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -206.317 Base-Backbone interact. energy: -1.570 local terms energy: -219.994919 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -614.009114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.009114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.009114 (E_RNA) where: Base-Base interactions energy: -397.829 where: short stacking energy: -201.460 Base-Backbone interact. energy: -1.043 local terms energy: -215.137845 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -570.072990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.072990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.072990 (E_RNA) where: Base-Base interactions energy: -392.963 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.743 local terms energy: -176.367032 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -42.847 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -411.771758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.771758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.771758 (E_RNA) where: Base-Base interactions energy: -226.246 where: short stacking energy: -120.880 Base-Backbone interact. energy: 1.421 local terms energy: -186.946187 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -33.504 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: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -463.309886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.309886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.309886 (E_RNA) where: Base-Base interactions energy: -290.901 where: short stacking energy: -127.530 Base-Backbone interact. energy: -1.464 local terms energy: -170.945102 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -398.292109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.292109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.292109 (E_RNA) where: Base-Base interactions energy: -251.330 where: short stacking energy: -117.698 Base-Backbone interact. energy: -2.511 local terms energy: -144.451001 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -274.748984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.748984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.748984 (E_RNA) where: Base-Base interactions energy: -139.261 where: short stacking energy: -69.384 Base-Backbone interact. energy: 0.251 local terms energy: -135.739575 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -1.183 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -761.512476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.512476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.512476 (E_RNA) where: Base-Base interactions energy: -508.875 where: short stacking energy: -216.736 Base-Backbone interact. energy: 0.309 local terms energy: -252.945675 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -759.560560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.560560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.560560 (E_RNA) where: Base-Base interactions energy: -520.124 where: short stacking energy: -225.753 Base-Backbone interact. energy: -1.021 local terms energy: -238.415143 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -33.307 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -708.167829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.167829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.167829 (E_RNA) where: Base-Base interactions energy: -456.558 where: short stacking energy: -219.629 Base-Backbone interact. energy: -0.989 local terms energy: -250.620230 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -66.313 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: 337 Temperature: 1.050000 Total energy: -666.257010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.257010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.257010 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -209.302 Base-Backbone interact. energy: -2.238 local terms energy: -229.229608 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -62.788 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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -633.843915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.843915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.843915 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -198.980 Base-Backbone interact. energy: -0.252 local terms energy: -216.755410 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -59.419 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -571.584017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.584017 (E_RNA) where: Base-Base interactions energy: -360.379 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.701 local terms energy: -210.503824 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -43.091 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -385.432160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.432160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.432160 (E_RNA) where: Base-Base interactions energy: -210.862 where: short stacking energy: -105.133 Base-Backbone interact. energy: -0.686 local terms energy: -173.883915 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -402.469545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.469545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.469545 (E_RNA) where: Base-Base interactions energy: -231.839 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.884 local terms energy: -169.746083 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -441.148363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.148363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.148363 (E_RNA) where: Base-Base interactions energy: -272.290 where: short stacking energy: -131.738 Base-Backbone interact. energy: -0.314 local terms energy: -168.544024 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -25.249 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: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -256.386948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.386948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.386948 (E_RNA) where: Base-Base interactions energy: -118.504 where: short stacking energy: -64.294 Base-Backbone interact. energy: -1.308 local terms energy: -136.574495 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -777.154583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.154583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.154583 (E_RNA) where: Base-Base interactions energy: -526.497 where: short stacking energy: -236.709 Base-Backbone interact. energy: -0.763 local terms energy: -249.894614 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -66.807 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: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -741.829409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.829409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.829409 (E_RNA) where: Base-Base interactions energy: -501.292 where: short stacking energy: -222.330 Base-Backbone interact. energy: -1.480 local terms energy: -239.056593 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -63.513 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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -716.098936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.098936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.098936 (E_RNA) where: Base-Base interactions energy: -487.481 where: short stacking energy: -236.999 Base-Backbone interact. energy: -0.759 local terms energy: -227.859165 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -67.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -672.488947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.488947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.488947 (E_RNA) where: Base-Base interactions energy: -455.565 where: short stacking energy: -207.911 Base-Backbone interact. energy: -1.725 local terms energy: -215.198388 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -52.171 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: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -631.775239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.775239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.775239 (E_RNA) where: Base-Base interactions energy: -408.749 where: short stacking energy: -197.489 Base-Backbone interact. energy: -0.085 local terms energy: -222.942158 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -58.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -625.896715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.896715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.896715 (E_RNA) where: Base-Base interactions energy: -418.698 where: short stacking energy: -200.612 Base-Backbone interact. energy: 3.056 local terms energy: -210.254557 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -414.646046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.646046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.646046 (E_RNA) where: Base-Base interactions energy: -254.543 where: short stacking energy: -120.203 Base-Backbone interact. energy: -1.617 local terms energy: -158.486217 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -19.813 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: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -378.399188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.399188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.399188 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -115.597 Base-Backbone interact. energy: -1.020 local terms energy: -156.476883 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -12.961 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: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -383.324226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.324226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.324226 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -115.590 Base-Backbone interact. energy: 1.169 local terms energy: -151.023538 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -240.927464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.927464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.927464 (E_RNA) where: Base-Base interactions energy: -107.813 where: short stacking energy: -68.434 Base-Backbone interact. energy: 0.493 local terms energy: -133.607945 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: 7.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -799.317534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.317534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.317534 (E_RNA) where: Base-Base interactions energy: -537.788 where: short stacking energy: -239.232 Base-Backbone interact. energy: -0.331 local terms energy: -261.198414 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -68.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -739.838453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.838453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.838453 (E_RNA) where: Base-Base interactions energy: -500.965 where: short stacking energy: -232.953 Base-Backbone interact. energy: -1.611 local terms energy: -237.262869 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -62.541 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -722.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.552686 (E_RNA) where: Base-Base interactions energy: -481.394 where: short stacking energy: -232.139 Base-Backbone interact. energy: -0.411 local terms energy: -240.747873 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -68.589 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: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -624.158774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.158774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.158774 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -208.107 Base-Backbone interact. energy: 1.171 local terms energy: -210.509619 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -648.809795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.809795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.809795 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -192.267 Base-Backbone interact. energy: 0.078 local terms energy: -217.832923 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -592.928531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.928531 (E_RNA) where: Base-Base interactions energy: -397.372 where: short stacking energy: -183.093 Base-Backbone interact. energy: -0.967 local terms energy: -194.589619 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.041 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -401.950588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.950588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.950588 (E_RNA) where: Base-Base interactions energy: -233.196 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.544 local terms energy: -168.210440 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -28.853 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -376.839726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.839726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.839726 (E_RNA) where: Base-Base interactions energy: -230.552 where: short stacking energy: -136.321 Base-Backbone interact. energy: 0.824 local terms energy: -147.111973 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -358.041840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.041840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.041840 (E_RNA) where: Base-Base interactions energy: -215.996 where: short stacking energy: -99.198 Base-Backbone interact. energy: -1.117 local terms energy: -140.928138 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -17.616 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -208.396415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.396415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.396415 (E_RNA) where: Base-Base interactions energy: -79.202 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.232 local terms energy: -128.962696 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -770.254109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.254109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.254109 (E_RNA) where: Base-Base interactions energy: -521.302 where: short stacking energy: -228.865 Base-Backbone interact. energy: -0.344 local terms energy: -248.608267 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -62.737 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: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -757.231925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.231925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.231925 (E_RNA) where: Base-Base interactions energy: -525.401 where: short stacking energy: -223.389 Base-Backbone interact. energy: 1.615 local terms energy: -233.446107 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -64.560 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -717.075374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.075374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.075374 (E_RNA) where: Base-Base interactions energy: -470.538 where: short stacking energy: -227.463 Base-Backbone interact. energy: -2.229 local terms energy: -244.308253 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -32.578 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -627.451518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.451518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.451518 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -209.060 Base-Backbone interact. energy: -0.645 local terms energy: -218.871678 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -671.375848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.375848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.375848 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -201.983 Base-Backbone interact. energy: -0.585 local terms energy: -230.428468 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -63.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -593.324913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.324913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.324913 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -183.581 Base-Backbone interact. energy: -1.883 local terms energy: -202.618235 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -401.518700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.518700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.518700 (E_RNA) where: Base-Base interactions energy: -232.464 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.939 local terms energy: -168.116372 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -394.331139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.331139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.331139 (E_RNA) where: Base-Base interactions energy: -215.199 where: short stacking energy: -114.922 Base-Backbone interact. energy: 0.202 local terms energy: -179.333636 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -29.617 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -408.712310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.712310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.712310 (E_RNA) where: Base-Base interactions energy: -246.587 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.979 local terms energy: -161.146430 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -219.041340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.041340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.041340 (E_RNA) where: Base-Base interactions energy: -75.865 where: short stacking energy: -63.674 Base-Backbone interact. energy: 1.742 local terms energy: -144.918390 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: 6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -790.861653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.861653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.861653 (E_RNA) where: Base-Base interactions energy: -543.776 where: short stacking energy: -244.487 Base-Backbone interact. energy: -0.175 local terms energy: -246.910971 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -39.180 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: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -734.946619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.946619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.946619 (E_RNA) where: Base-Base interactions energy: -497.404 where: short stacking energy: -209.383 Base-Backbone interact. energy: -0.516 local terms energy: -237.027060 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -55.409 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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -730.647347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.647347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.647347 (E_RNA) where: Base-Base interactions energy: -493.518 where: short stacking energy: -226.626 Base-Backbone interact. energy: -2.421 local terms energy: -234.708946 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -64.566 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -646.982263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.982263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.982263 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -200.532 Base-Backbone interact. energy: -0.654 local terms energy: -223.542507 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -30.744 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -669.293221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.293221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.293221 (E_RNA) where: Base-Base interactions energy: -458.363 where: short stacking energy: -215.591 Base-Backbone interact. energy: -0.867 local terms energy: -210.062980 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -30.960 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: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -613.602399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.602399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.602399 (E_RNA) where: Base-Base interactions energy: -391.440 where: short stacking energy: -191.911 Base-Backbone interact. energy: -0.508 local terms energy: -221.654200 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -53.292 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -429.878887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.878887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.878887 (E_RNA) where: Base-Base interactions energy: -238.704 where: short stacking energy: -141.835 Base-Backbone interact. energy: 1.742 local terms energy: -192.917478 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -34.243 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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -403.187252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.187252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.187252 (E_RNA) where: Base-Base interactions energy: -240.717 where: short stacking energy: -123.306 Base-Backbone interact. energy: -0.367 local terms energy: -162.103621 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -15.833 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -359.039578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.039578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.039578 (E_RNA) where: Base-Base interactions energy: -225.570 where: short stacking energy: -100.994 Base-Backbone interact. energy: -1.337 local terms energy: -132.133278 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -12.410 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -237.101417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.101417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.101417 (E_RNA) where: Base-Base interactions energy: -113.319 where: short stacking energy: -75.205 Base-Backbone interact. energy: 1.817 local terms energy: -125.599475 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -785.000795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.000795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.000795 (E_RNA) where: Base-Base interactions energy: -536.511 where: short stacking energy: -238.742 Base-Backbone interact. energy: -1.270 local terms energy: -247.220728 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -749.277108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.277108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.277108 (E_RNA) where: Base-Base interactions energy: -498.671 where: short stacking energy: -229.985 Base-Backbone interact. energy: -1.967 local terms energy: -248.638770 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -67.458 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -735.120900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.120900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.120900 (E_RNA) where: Base-Base interactions energy: -499.863 where: short stacking energy: -223.160 Base-Backbone interact. energy: -0.141 local terms energy: -235.116443 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -65.722 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: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -615.012884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.012884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.012884 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -196.250 Base-Backbone interact. energy: -0.687 local terms energy: -205.009928 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -677.059704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.059704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.059704 (E_RNA) where: Base-Base interactions energy: -461.071 where: short stacking energy: -201.354 Base-Backbone interact. energy: -0.542 local terms energy: -215.447077 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -604.722573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.722573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722573 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -197.689 Base-Backbone interact. energy: -0.000 local terms energy: -197.780862 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.445 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: 342 Temperature: 1.200000 Total energy: -421.121048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.121048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.121048 (E_RNA) where: Base-Base interactions energy: -239.983 where: short stacking energy: -151.635 Base-Backbone interact. energy: -1.843 local terms energy: -179.295609 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -378.190627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.190627 (E_RNA) where: Base-Base interactions energy: -220.342 where: short stacking energy: -112.450 Base-Backbone interact. energy: -0.777 local terms energy: -157.072203 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -310.303010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.303010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.303010 (E_RNA) where: Base-Base interactions energy: -170.546 where: short stacking energy: -93.851 Base-Backbone interact. energy: 0.093 local terms energy: -139.850364 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -6.965 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: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -231.992086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.992086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.992086 (E_RNA) where: Base-Base interactions energy: -83.166 where: short stacking energy: -78.324 Base-Backbone interact. energy: 0.433 local terms energy: -149.259043 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -6.711 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: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -771.102947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.102947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.102947 (E_RNA) where: Base-Base interactions energy: -524.687 where: short stacking energy: -235.479 Base-Backbone interact. energy: -0.622 local terms energy: -245.794271 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -66.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -766.198258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.198258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.198258 (E_RNA) where: Base-Base interactions energy: -530.880 where: short stacking energy: -246.940 Base-Backbone interact. energy: -1.196 local terms energy: -234.122172 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -71.315 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -725.905939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.905939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.905939 (E_RNA) where: Base-Base interactions energy: -499.005 where: short stacking energy: -224.414 Base-Backbone interact. energy: 0.266 local terms energy: -227.167107 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -720.182392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.182392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.182392 (E_RNA) where: Base-Base interactions energy: -488.409 where: short stacking energy: -229.693 Base-Backbone interact. energy: 2.069 local terms energy: -233.842729 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -65.006 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: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -629.408888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.408888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.408888 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -208.968 Base-Backbone interact. energy: -0.692 local terms energy: -216.672137 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -61.092 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -617.133103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.133103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.133103 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -201.476 Base-Backbone interact. energy: -0.109 local terms energy: -198.329911 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -420.294994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.294994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.294994 (E_RNA) where: Base-Base interactions energy: -247.635 where: short stacking energy: -137.888 Base-Backbone interact. energy: -1.201 local terms energy: -171.458815 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -350.500155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.500155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.500155 (E_RNA) where: Base-Base interactions energy: -186.151 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.701 local terms energy: -163.647963 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -319.511808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.511808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.511808 (E_RNA) where: Base-Base interactions energy: -186.283 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.768 local terms energy: -132.460862 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -8.186 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -209.756486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.756486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.756486 (E_RNA) where: Base-Base interactions energy: -85.098 where: short stacking energy: -79.445 Base-Backbone interact. energy: 1.360 local terms energy: -126.018882 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 0.712 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -789.589922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.589922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.589922 (E_RNA) where: Base-Base interactions energy: -538.847 where: short stacking energy: -240.762 Base-Backbone interact. energy: -0.830 local terms energy: -249.913480 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -65.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -759.393145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.393145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.393145 (E_RNA) where: Base-Base interactions energy: -516.212 where: short stacking energy: -230.768 Base-Backbone interact. energy: -0.786 local terms energy: -242.395528 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -64.961 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -711.970464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.970464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.970464 (E_RNA) where: Base-Base interactions energy: -489.579 where: short stacking energy: -214.670 Base-Backbone interact. energy: -0.875 local terms energy: -221.516802 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -61.971 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: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -713.660788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.660788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.660788 (E_RNA) where: Base-Base interactions energy: -481.293 where: short stacking energy: -222.611 Base-Backbone interact. energy: -0.525 local terms energy: -231.842059 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -640.475415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.475415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.475415 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -202.832 Base-Backbone interact. energy: -0.241 local terms energy: -209.369875 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -606.674475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.674475 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -186.176 Base-Backbone interact. energy: -0.561 local terms energy: -212.268028 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -45.111 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: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -426.590631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.590631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590631 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -138.614 Base-Backbone interact. energy: -0.449 local terms energy: -181.876198 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -29.883 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -366.363828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.363828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.363828 (E_RNA) where: Base-Base interactions energy: -218.940 where: short stacking energy: -102.766 Base-Backbone interact. energy: -1.149 local terms energy: -146.275138 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -11.064 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -296.325559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.325559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.325559 (E_RNA) where: Base-Base interactions energy: -161.159 where: short stacking energy: -89.165 Base-Backbone interact. energy: 1.956 local terms energy: -137.123414 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -5.703 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: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -216.317293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.317293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.317293 (E_RNA) where: Base-Base interactions energy: -80.742 where: short stacking energy: -69.124 Base-Backbone interact. energy: -0.086 local terms energy: -135.489082 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -9.883 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -790.929722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.929722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.929722 (E_RNA) where: Base-Base interactions energy: -539.303 where: short stacking energy: -244.345 Base-Backbone interact. energy: -1.691 local terms energy: -249.935151 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -70.173 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -749.799574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.799574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.799574 (E_RNA) where: Base-Base interactions energy: -514.866 where: short stacking energy: -230.255 Base-Backbone interact. energy: -0.153 local terms energy: -234.780838 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -60.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -736.646161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.646161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.646161 (E_RNA) where: Base-Base interactions energy: -501.650 where: short stacking energy: -219.525 Base-Backbone interact. energy: -0.160 local terms energy: -234.836161 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -708.706977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.706977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.706977 (E_RNA) where: Base-Base interactions energy: -474.953 where: short stacking energy: -212.754 Base-Backbone interact. energy: -0.221 local terms energy: -233.532948 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -648.057071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.057071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.057071 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -207.307 Base-Backbone interact. energy: 1.000 local terms energy: -214.260324 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -25.863 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -593.782593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.782593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782593 (E_RNA) where: Base-Base interactions energy: -389.513 where: short stacking energy: -191.992 Base-Backbone interact. energy: 0.136 local terms energy: -204.405295 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -46.213 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -422.004716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.004716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.004716 (E_RNA) where: Base-Base interactions energy: -250.225 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.490 local terms energy: -171.289783 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -311.363476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.363476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.363476 (E_RNA) where: Base-Base interactions energy: -173.209 where: short stacking energy: -92.430 Base-Backbone interact. energy: -2.020 local terms energy: -136.134488 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -4.794 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -379.120010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.120010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.120010 (E_RNA) where: Base-Base interactions energy: -244.772 where: short stacking energy: -109.014 Base-Backbone interact. energy: 0.650 local terms energy: -134.997889 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -16.468 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -198.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.414890 (E_RNA) where: Base-Base interactions energy: -69.835 where: short stacking energy: -61.871 Base-Backbone interact. energy: 4.858 local terms energy: -133.437926 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: 3.787 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: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -779.703975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.703975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.703975 (E_RNA) where: Base-Base interactions energy: -529.126 where: short stacking energy: -232.100 Base-Backbone interact. energy: -1.659 local terms energy: -248.918458 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -64.270 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -721.485436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.485436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.485436 (E_RNA) where: Base-Base interactions energy: -493.071 where: short stacking energy: -217.036 Base-Backbone interact. energy: -0.641 local terms energy: -227.773141 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -58.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -732.030023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.030023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.030023 (E_RNA) where: Base-Base interactions energy: -491.191 where: short stacking energy: -205.777 Base-Backbone interact. energy: -1.179 local terms energy: -239.660077 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -30.271 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: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -720.752657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.752657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.752657 (E_RNA) where: Base-Base interactions energy: -485.214 where: short stacking energy: -229.867 Base-Backbone interact. energy: -0.746 local terms energy: -234.792464 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -67.585 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: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -672.892138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.892138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.892138 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -210.217 Base-Backbone interact. energy: -1.144 local terms energy: -235.243886 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -589.341940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341940 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -177.370 Base-Backbone interact. energy: 0.120 local terms energy: -199.601126 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -51.867 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -436.000549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.000549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.000549 (E_RNA) where: Base-Base interactions energy: -257.582 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.431 local terms energy: -177.986870 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -32.148 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -303.566688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.566688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.566688 (E_RNA) where: Base-Base interactions energy: -153.061 where: short stacking energy: -88.799 Base-Backbone interact. energy: -1.653 local terms energy: -148.853358 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -2.038 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -322.487038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.487038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.487038 (E_RNA) where: Base-Base interactions energy: -165.362 where: short stacking energy: -101.875 Base-Backbone interact. energy: -0.370 local terms energy: -156.755295 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -13.353 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: 346 Temperature: 1.350000 Total energy: -200.754706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.754706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.754706 (E_RNA) where: Base-Base interactions energy: -73.701 where: short stacking energy: -56.847 Base-Backbone interact. energy: 0.357 local terms energy: -127.410576 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: 3.966 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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -781.448773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.448773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.448773 (E_RNA) where: Base-Base interactions energy: -539.139 where: short stacking energy: -226.318 Base-Backbone interact. energy: -1.933 local terms energy: -240.376315 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -64.037 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: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -764.397618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.397618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.397618 (E_RNA) where: Base-Base interactions energy: -526.277 where: short stacking energy: -250.601 Base-Backbone interact. energy: -1.024 local terms energy: -237.096573 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -723.783996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.783996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.783996 (E_RNA) where: Base-Base interactions energy: -486.481 where: short stacking energy: -228.612 Base-Backbone interact. energy: -0.800 local terms energy: -236.503460 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -63.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -717.436677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.436677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.436677 (E_RNA) where: Base-Base interactions energy: -487.086 where: short stacking energy: -214.259 Base-Backbone interact. energy: -1.520 local terms energy: -228.830283 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -66.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -670.922754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.922754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.922754 (E_RNA) where: Base-Base interactions energy: -464.126 where: short stacking energy: -227.433 Base-Backbone interact. energy: -0.595 local terms energy: -206.201395 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -58.813 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -588.833012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.833012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833012 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.239 local terms energy: -196.309617 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -48.306 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -440.207950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.207950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.207950 (E_RNA) where: Base-Base interactions energy: -263.512 where: short stacking energy: -151.539 Base-Backbone interact. energy: -1.067 local terms energy: -175.628197 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -308.482181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.482181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.482181 (E_RNA) where: Base-Base interactions energy: -175.267 where: short stacking energy: -104.270 Base-Backbone interact. energy: -1.627 local terms energy: -131.587711 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -7.713 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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -311.355054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.355054 (E_RNA) where: Base-Base interactions energy: -183.536 where: short stacking energy: -105.383 Base-Backbone interact. energy: 0.521 local terms energy: -128.340915 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -234.360511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.360511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.360511 (E_RNA) where: Base-Base interactions energy: -82.246 where: short stacking energy: -75.289 Base-Backbone interact. energy: 2.603 local terms energy: -154.717950 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: 4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -787.962366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.962366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.962366 (E_RNA) where: Base-Base interactions energy: -554.145 where: short stacking energy: -243.941 Base-Backbone interact. energy: -1.252 local terms energy: -232.565657 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -69.780 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: 348 Temperature: 0.950000 Total energy: -757.394511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.394511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.394511 (E_RNA) where: Base-Base interactions energy: -519.735 where: short stacking energy: -234.956 Base-Backbone interact. energy: 0.085 local terms energy: -237.744382 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -62.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -715.262040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.262040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.262040 (E_RNA) where: Base-Base interactions energy: -472.542 where: short stacking energy: -207.701 Base-Backbone interact. energy: -1.336 local terms energy: -241.384733 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -695.701111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.701111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.701111 (E_RNA) where: Base-Base interactions energy: -475.302 where: short stacking energy: -214.180 Base-Backbone interact. energy: -2.818 local terms energy: -217.580820 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -61.349 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -587.516968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.516968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.516968 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -181.595 Base-Backbone interact. energy: 0.007 local terms energy: -202.320115 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -47.977 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: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -634.663622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.663622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.663622 (E_RNA) where: Base-Base interactions energy: -419.575 where: short stacking energy: -203.996 Base-Backbone interact. energy: 0.810 local terms energy: -215.898482 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -55.524 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: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -427.054281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.054281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054281 (E_RNA) where: Base-Base interactions energy: -259.737 where: short stacking energy: -143.553 Base-Backbone interact. energy: 0.923 local terms energy: -168.239926 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -315.946347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.946347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.946347 (E_RNA) where: Base-Base interactions energy: -148.314 where: short stacking energy: -83.035 Base-Backbone interact. energy: -1.713 local terms energy: -165.919489 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -303.352620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.352620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.352620 (E_RNA) where: Base-Base interactions energy: -168.733 where: short stacking energy: -78.986 Base-Backbone interact. energy: 1.708 local terms energy: -136.327194 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -215.956656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.956656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.956656 (E_RNA) where: Base-Base interactions energy: -101.227 where: short stacking energy: -62.125 Base-Backbone interact. energy: -1.728 local terms energy: -113.001276 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -23.805 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: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -786.866401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.866401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.866401 (E_RNA) where: Base-Base interactions energy: -543.633 where: short stacking energy: -245.872 Base-Backbone interact. energy: 2.941 local terms energy: -246.174753 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -748.144512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.144512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.144512 (E_RNA) where: Base-Base interactions energy: -517.244 where: short stacking energy: -227.797 Base-Backbone interact. energy: -1.386 local terms energy: -229.514259 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -714.277863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.277863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.277863 (E_RNA) where: Base-Base interactions energy: -505.915 where: short stacking energy: -216.404 Base-Backbone interact. energy: 0.164 local terms energy: -208.527496 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -59.868 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -703.960380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.960380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.960380 (E_RNA) where: Base-Base interactions energy: -478.625 where: short stacking energy: -209.649 Base-Backbone interact. energy: -0.298 local terms energy: -225.037994 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -30.334 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: 349 Temperature: 1.100000 Total energy: -612.978662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.978662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.978662 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -193.514 Base-Backbone interact. energy: -2.225 local terms energy: -187.588132 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -629.613923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.613923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.613923 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -216.095 Base-Backbone interact. energy: 0.872 local terms energy: -200.998356 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -405.597603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.597603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.597603 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -130.305 Base-Backbone interact. energy: -1.768 local terms energy: -164.039442 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -30.377 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: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -369.306393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.306393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.306393 (E_RNA) where: Base-Base interactions energy: -212.014 where: short stacking energy: -117.550 Base-Backbone interact. energy: 0.291 local terms energy: -157.583229 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -22.876 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: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -313.328512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.328512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.328512 (E_RNA) where: Base-Base interactions energy: -160.101 where: short stacking energy: -87.109 Base-Backbone interact. energy: -0.427 local terms energy: -152.799734 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -15.311 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: 349 Temperature: 1.350000 Total energy: -199.016570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.016570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.016570 (E_RNA) where: Base-Base interactions energy: -70.673 where: short stacking energy: -58.856 Base-Backbone interact. energy: -0.079 local terms energy: -128.264603 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -1.793 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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -766.024860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.024860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.024860 (E_RNA) where: Base-Base interactions energy: -528.206 where: short stacking energy: -234.325 Base-Backbone interact. energy: -1.039 local terms energy: -236.779857 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -66.963 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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -746.988880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.988880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.988880 (E_RNA) where: Base-Base interactions energy: -505.141 where: short stacking energy: -225.327 Base-Backbone interact. energy: -0.220 local terms energy: -241.628036 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -70.651 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: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -716.776073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.776073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.776073 (E_RNA) where: Base-Base interactions energy: -484.862 where: short stacking energy: -214.337 Base-Backbone interact. energy: 0.165 local terms energy: -232.079531 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -64.348 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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -683.487929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.487929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.487929 (E_RNA) where: Base-Base interactions energy: -461.683 where: short stacking energy: -211.003 Base-Backbone interact. energy: -0.938 local terms energy: -220.866704 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -596.385626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385626 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.796 local terms energy: -192.124801 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -40.538 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -594.270091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.270091 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -178.560 Base-Backbone interact. energy: 2.758 local terms energy: -186.530356 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -449.567636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.567636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.567636 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.686 local terms energy: -186.636738 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -32.752 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: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -375.895000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.895000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.895000 (E_RNA) where: Base-Base interactions energy: -210.614 where: short stacking energy: -109.599 Base-Backbone interact. energy: -2.036 local terms energy: -163.245150 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -20.227 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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -307.654543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.654543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.654543 (E_RNA) where: Base-Base interactions energy: -167.889 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.042 local terms energy: -139.723708 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -4.826 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: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -223.898658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.898658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.898658 (E_RNA) where: Base-Base interactions energy: -88.035 where: short stacking energy: -78.634 Base-Backbone interact. energy: -0.644 local terms energy: -135.220406 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -766.078493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.078493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.078493 (E_RNA) where: Base-Base interactions energy: -522.293 where: short stacking energy: -230.906 Base-Backbone interact. energy: -1.697 local terms energy: -242.087910 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -65.264 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: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -748.158699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.158699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.158699 (E_RNA) where: Base-Base interactions energy: -516.129 where: short stacking energy: -230.142 Base-Backbone interact. energy: 2.155 local terms energy: -234.185472 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -69.089 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -707.351169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.351169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.351169 (E_RNA) where: Base-Base interactions energy: -465.907 where: short stacking energy: -217.326 Base-Backbone interact. energy: -1.926 local terms energy: -239.518289 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -62.254 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: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -690.045385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.045385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.045385 (E_RNA) where: Base-Base interactions energy: -466.283 where: short stacking energy: -211.514 Base-Backbone interact. energy: -0.265 local terms energy: -223.497323 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -636.896984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.896984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.896984 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -203.971 Base-Backbone interact. energy: -0.145 local terms energy: -217.018030 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -53.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -636.103472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.103472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.103472 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -198.595 Base-Backbone interact. energy: 0.033 local terms energy: -211.948612 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -453.765612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.765612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.765612 (E_RNA) where: Base-Base interactions energy: -266.912 where: short stacking energy: -132.005 Base-Backbone interact. energy: -1.262 local terms energy: -185.592129 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -39.776 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: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -338.857039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.857039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.857039 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -114.574 Base-Backbone interact. energy: 0.295 local terms energy: -145.455687 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -353.560336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.560336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.560336 (E_RNA) where: Base-Base interactions energy: -200.009 where: short stacking energy: -100.531 Base-Backbone interact. energy: 0.299 local terms energy: -153.849677 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -12.130 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: 351 Temperature: 1.350000 Total energy: -232.981204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.981204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.981204 (E_RNA) where: Base-Base interactions energy: -111.523 where: short stacking energy: -75.835 Base-Backbone interact. energy: -0.977 local terms energy: -120.481282 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -9.204 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: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -776.911472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.911472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.911472 (E_RNA) where: Base-Base interactions energy: -532.150 where: short stacking energy: -249.200 Base-Backbone interact. energy: 0.722 local terms energy: -245.483614 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -750.520170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.520170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.520170 (E_RNA) where: Base-Base interactions energy: -505.912 where: short stacking energy: -236.058 Base-Backbone interact. energy: -2.033 local terms energy: -242.574895 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -70.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -685.101351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.101351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.101351 (E_RNA) where: Base-Base interactions energy: -456.597 where: short stacking energy: -219.193 Base-Backbone interact. energy: -2.466 local terms energy: -226.038382 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -693.372288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.372288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.372288 (E_RNA) where: Base-Base interactions energy: -458.886 where: short stacking energy: -210.753 Base-Backbone interact. energy: -1.020 local terms energy: -233.465961 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -639.199550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.199550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.199550 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -179.758 Base-Backbone interact. energy: -1.714 local terms energy: -205.197110 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -49.016 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: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -579.719175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.719175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719175 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -180.533 Base-Backbone interact. energy: -0.408 local terms energy: -201.249295 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -49.272 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: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -463.281147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.281147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.281147 (E_RNA) where: Base-Base interactions energy: -291.305 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.977 local terms energy: -170.999894 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -312.959215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.959215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.959215 (E_RNA) where: Base-Base interactions energy: -160.859 where: short stacking energy: -92.505 Base-Backbone interact. energy: 1.896 local terms energy: -153.996874 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -32.047 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: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -310.057588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.057588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.057588 (E_RNA) where: Base-Base interactions energy: -163.797 where: short stacking energy: -106.368 Base-Backbone interact. energy: 2.530 local terms energy: -148.790240 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -233.224820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.224820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.224820 (E_RNA) where: Base-Base interactions energy: -98.692 where: short stacking energy: -69.711 Base-Backbone interact. energy: -1.224 local terms energy: -133.308808 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: 3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -770.165268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.165268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.165268 (E_RNA) where: Base-Base interactions energy: -522.185 where: short stacking energy: -228.654 Base-Backbone interact. energy: -0.575 local terms energy: -247.404755 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -767.521911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.521911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.521911 (E_RNA) where: Base-Base interactions energy: -533.136 where: short stacking energy: -244.712 Base-Backbone interact. energy: -0.726 local terms energy: -233.659871 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -70.628 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: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -696.053661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.053661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.053661 (E_RNA) where: Base-Base interactions energy: -467.767 where: short stacking energy: -224.613 Base-Backbone interact. energy: -0.505 local terms energy: -227.781622 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -691.228238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.228238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.228238 (E_RNA) where: Base-Base interactions energy: -462.950 where: short stacking energy: -214.508 Base-Backbone interact. energy: -0.599 local terms energy: -227.679426 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -59.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -636.361700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.361700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.361700 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -188.590 Base-Backbone interact. energy: -0.383 local terms energy: -191.614556 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.096 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -592.904596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904596 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -200.402 Base-Backbone interact. energy: 0.109 local terms energy: -196.258253 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -51.260 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -469.197265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.197265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.197265 (E_RNA) where: Base-Base interactions energy: -287.272 where: short stacking energy: -150.699 Base-Backbone interact. energy: -1.038 local terms energy: -180.886696 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -19.891 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -334.041421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.041421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.041421 (E_RNA) where: Base-Base interactions energy: -188.016 where: short stacking energy: -99.000 Base-Backbone interact. energy: 0.383 local terms energy: -146.408529 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -5.031 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: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -346.220967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.220967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.220967 (E_RNA) where: Base-Base interactions energy: -221.463 where: short stacking energy: -131.761 Base-Backbone interact. energy: -0.795 local terms energy: -123.963196 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -26.459 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -210.365166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.365166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.365166 (E_RNA) where: Base-Base interactions energy: -76.605 where: short stacking energy: -75.088 Base-Backbone interact. energy: -0.004 local terms energy: -133.755243 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -9.545 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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -782.365695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.365695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.365695 (E_RNA) where: Base-Base interactions energy: -539.616 where: short stacking energy: -239.295 Base-Backbone interact. energy: -1.238 local terms energy: -241.511503 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -62.512 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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -755.769782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.769782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.769782 (E_RNA) where: Base-Base interactions energy: -512.828 where: short stacking energy: -229.476 Base-Backbone interact. energy: -1.267 local terms energy: -241.674491 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -66.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -703.287255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.287255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.287255 (E_RNA) where: Base-Base interactions energy: -458.414 where: short stacking energy: -222.442 Base-Backbone interact. energy: -0.391 local terms energy: -244.482256 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -59.205 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: 354 Temperature: 1.050000 Total energy: -711.776576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.776576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.776576 (E_RNA) where: Base-Base interactions energy: -478.857 where: short stacking energy: -230.784 Base-Backbone interact. energy: -0.266 local terms energy: -232.653696 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -649.172546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.172546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.172546 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -191.343 Base-Backbone interact. energy: -1.227 local terms energy: -230.371715 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -38.900 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: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -597.681983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681983 (E_RNA) where: Base-Base interactions energy: -387.592 where: short stacking energy: -187.023 Base-Backbone interact. energy: -0.504 local terms energy: -209.585637 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -412.756125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.756125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.756125 (E_RNA) where: Base-Base interactions energy: -246.411 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.494 local terms energy: -165.851241 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -341.357871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.357871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.357871 (E_RNA) where: Base-Base interactions energy: -176.712 where: short stacking energy: -99.344 Base-Backbone interact. energy: -0.628 local terms energy: -164.017548 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -11.930 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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -367.000530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.000530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.000530 (E_RNA) where: Base-Base interactions energy: -234.994 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.973 local terms energy: -131.033918 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -13.014 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -215.417146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.417146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.417146 (E_RNA) where: Base-Base interactions energy: -104.390 where: short stacking energy: -95.026 Base-Backbone interact. energy: -1.446 local terms energy: -109.580996 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -13.010 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: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -771.661570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.661570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.661570 (E_RNA) where: Base-Base interactions energy: -523.751 where: short stacking energy: -246.029 Base-Backbone interact. energy: -1.966 local terms energy: -245.945188 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -70.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -770.197341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.197341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.197341 (E_RNA) where: Base-Base interactions energy: -529.144 where: short stacking energy: -245.397 Base-Backbone interact. energy: -3.120 local terms energy: -237.933033 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -72.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -701.955853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.955853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.955853 (E_RNA) where: Base-Base interactions energy: -478.036 where: short stacking energy: -219.622 Base-Backbone interact. energy: -0.212 local terms energy: -223.708319 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -63.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -679.171263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.171263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.171263 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -204.766 Base-Backbone interact. energy: -1.091 local terms energy: -239.182224 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -645.644589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.644589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.644589 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -199.427 Base-Backbone interact. energy: -1.662 local terms energy: -206.679661 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -526.441202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.441202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.441202 (E_RNA) where: Base-Base interactions energy: -351.979 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.144 local terms energy: -174.317868 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -37.520 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: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -398.273735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.273735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.273735 (E_RNA) where: Base-Base interactions energy: -212.692 where: short stacking energy: -125.818 Base-Backbone interact. energy: -1.457 local terms energy: -184.124947 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -328.546504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.546504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.546504 (E_RNA) where: Base-Base interactions energy: -168.233 where: short stacking energy: -104.385 Base-Backbone interact. energy: 0.421 local terms energy: -160.733773 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -308.520260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.520260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.520260 (E_RNA) where: Base-Base interactions energy: -176.655 where: short stacking energy: -99.939 Base-Backbone interact. energy: -1.112 local terms energy: -130.753793 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -12.562 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -204.172426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.172426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.172426 (E_RNA) where: Base-Base interactions energy: -73.403 where: short stacking energy: -68.080 Base-Backbone interact. energy: -1.112 local terms energy: -129.657133 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -3.664 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -779.410099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.410099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.410099 (E_RNA) where: Base-Base interactions energy: -538.113 where: short stacking energy: -246.491 Base-Backbone interact. energy: 0.151 local terms energy: -241.448443 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -756.861948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.861948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.861948 (E_RNA) where: Base-Base interactions energy: -519.870 where: short stacking energy: -228.877 Base-Backbone interact. energy: -0.069 local terms energy: -236.923546 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -711.898567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.898567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.898567 (E_RNA) where: Base-Base interactions energy: -467.286 where: short stacking energy: -215.163 Base-Backbone interact. energy: -1.380 local terms energy: -243.232844 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -61.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -689.064483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.064483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.064483 (E_RNA) where: Base-Base interactions energy: -455.140 where: short stacking energy: -215.558 Base-Backbone interact. energy: 0.695 local terms energy: -234.619642 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -66.854 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -653.444425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.444425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.444425 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -201.516 Base-Backbone interact. energy: -0.625 local terms energy: -222.758230 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -576.229767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229767 (E_RNA) where: Base-Base interactions energy: -361.668 where: short stacking energy: -191.098 Base-Backbone interact. energy: 1.282 local terms energy: -215.843569 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -49.280 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -451.414402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.414402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.414402 (E_RNA) where: Base-Base interactions energy: -279.329 where: short stacking energy: -153.139 Base-Backbone interact. energy: 0.070 local terms energy: -172.154670 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -33.856 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -317.470425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.470425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.470425 (E_RNA) where: Base-Base interactions energy: -165.603 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.658 local terms energy: -151.209830 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -329.942286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.942286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.942286 (E_RNA) where: Base-Base interactions energy: -184.961 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.826 local terms energy: -144.155180 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -9.347 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -217.176029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.176029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.176029 (E_RNA) where: Base-Base interactions energy: -102.059 where: short stacking energy: -65.589 Base-Backbone interact. energy: -1.098 local terms energy: -114.019482 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: 4.320 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -776.070334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.070334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.070334 (E_RNA) where: Base-Base interactions energy: -531.703 where: short stacking energy: -236.368 Base-Backbone interact. energy: -0.886 local terms energy: -243.482064 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -67.637 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: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -760.278621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.278621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.278621 (E_RNA) where: Base-Base interactions energy: -501.180 where: short stacking energy: -226.122 Base-Backbone interact. energy: -1.461 local terms energy: -257.637356 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -66.075 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -720.668700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.668700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.668700 (E_RNA) where: Base-Base interactions energy: -488.815 where: short stacking energy: -237.711 Base-Backbone interact. energy: -0.746 local terms energy: -231.108112 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -68.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -657.203001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.203001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.203001 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -202.372 Base-Backbone interact. energy: -0.223 local terms energy: -211.628335 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -57.451 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -639.325822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.325822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.325822 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -183.899 Base-Backbone interact. energy: -0.747 local terms energy: -212.094761 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -52.416 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: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -564.652202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.652202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.652202 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -185.019 Base-Backbone interact. energy: -3.472 local terms energy: -190.446936 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -47.881 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: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -500.352435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.352435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.352435 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -165.141 Base-Backbone interact. energy: 3.382 local terms energy: -193.382055 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -33.310 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -320.521190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.521190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.521190 (E_RNA) where: Base-Base interactions energy: -150.930 where: short stacking energy: -103.714 Base-Backbone interact. energy: -2.373 local terms energy: -167.217463 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -18.985 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -309.165172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.165172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.165172 (E_RNA) where: Base-Base interactions energy: -165.076 where: short stacking energy: -98.808 Base-Backbone interact. energy: -0.697 local terms energy: -143.392804 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -9.101 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: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -246.713057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.713057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.713057 (E_RNA) where: Base-Base interactions energy: -112.902 where: short stacking energy: -75.253 Base-Backbone interact. energy: 0.306 local terms energy: -134.117343 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -766.119226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.119226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.119226 (E_RNA) where: Base-Base interactions energy: -523.743 where: short stacking energy: -242.206 Base-Backbone interact. energy: -0.146 local terms energy: -242.230280 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -742.958994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.958994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.958994 (E_RNA) where: Base-Base interactions energy: -499.198 where: short stacking energy: -227.510 Base-Backbone interact. energy: 0.150 local terms energy: -243.911360 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -70.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -705.629587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.629587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.629587 (E_RNA) where: Base-Base interactions energy: -469.644 where: short stacking energy: -213.441 Base-Backbone interact. energy: -0.482 local terms energy: -235.503188 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -60.396 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -699.534050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.534050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.534050 (E_RNA) where: Base-Base interactions energy: -478.562 where: short stacking energy: -206.784 Base-Backbone interact. energy: -0.229 local terms energy: -220.742488 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -671.472108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.472108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.472108 (E_RNA) where: Base-Base interactions energy: -438.519 where: short stacking energy: -212.212 Base-Backbone interact. energy: -0.532 local terms energy: -232.420924 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -63.125 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: 358 Temperature: 1.150000 Total energy: -570.479516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.479516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479516 (E_RNA) where: Base-Base interactions energy: -379.653 where: short stacking energy: -175.462 Base-Backbone interact. energy: 3.007 local terms energy: -193.834228 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -42.382 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: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -497.961094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.961094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.961094 (E_RNA) where: Base-Base interactions energy: -321.717 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.865 local terms energy: -175.379250 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -33.717 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: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -322.492895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.492895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.492895 (E_RNA) where: Base-Base interactions energy: -168.075 where: short stacking energy: -103.398 Base-Backbone interact. energy: -1.486 local terms energy: -152.932713 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -260.309076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.309076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.309076 (E_RNA) where: Base-Base interactions energy: -120.435 where: short stacking energy: -82.057 Base-Backbone interact. energy: 1.239 local terms energy: -141.113189 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -0.295 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -281.061012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.061012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.061012 (E_RNA) where: Base-Base interactions energy: -153.929 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.542 local terms energy: -126.589684 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -780.324111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.324111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.324111 (E_RNA) where: Base-Base interactions energy: -539.433 where: short stacking energy: -233.440 Base-Backbone interact. energy: 0.055 local terms energy: -240.945781 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -65.152 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -763.386219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.386219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.386219 (E_RNA) where: Base-Base interactions energy: -516.344 where: short stacking energy: -246.061 Base-Backbone interact. energy: -0.814 local terms energy: -246.228698 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -76.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -691.102415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.102415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.102415 (E_RNA) where: Base-Base interactions energy: -450.524 where: short stacking energy: -210.075 Base-Backbone interact. energy: -1.893 local terms energy: -238.684931 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -60.188 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -681.981740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.981740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.981740 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -211.033 Base-Backbone interact. energy: -1.919 local terms energy: -239.293589 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -60.527 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -652.584472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.584472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.584472 (E_RNA) where: Base-Base interactions energy: -445.038 where: short stacking energy: -195.042 Base-Backbone interact. energy: -0.717 local terms energy: -206.829311 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -49.166 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -578.588691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588691 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -186.979 Base-Backbone interact. energy: -0.586 local terms energy: -205.169515 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -47.716 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -464.232001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.232001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.232001 (E_RNA) where: Base-Base interactions energy: -279.020 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.478 local terms energy: -184.733595 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -38.668 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: 359 Temperature: 1.250000 Total energy: -264.497738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.497738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.497738 (E_RNA) where: Base-Base interactions energy: -127.451 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.010 local terms energy: -137.037261 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -308.965298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.965298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.965298 (E_RNA) where: Base-Base interactions energy: -167.060 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.773 local terms energy: -141.131640 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -14.113 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -305.422410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.422410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.422410 (E_RNA) where: Base-Base interactions energy: -175.869 where: short stacking energy: -101.474 Base-Backbone interact. energy: -2.581 local terms energy: -126.972456 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -5.160 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: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -779.590459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.590459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.590459 (E_RNA) where: Base-Base interactions energy: -533.746 where: short stacking energy: -240.577 Base-Backbone interact. energy: -1.018 local terms energy: -244.826745 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -67.379 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -744.998857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.998857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.998857 (E_RNA) where: Base-Base interactions energy: -506.813 where: short stacking energy: -234.684 Base-Backbone interact. energy: -0.407 local terms energy: -237.779117 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -68.914 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -689.421993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.421993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.421993 (E_RNA) where: Base-Base interactions energy: -462.604 where: short stacking energy: -215.241 Base-Backbone interact. energy: -1.480 local terms energy: -225.338062 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -665.970936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.970936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.970936 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -191.687 Base-Backbone interact. energy: 0.007 local terms energy: -238.722615 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -32.201 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -657.250257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.250257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.250257 (E_RNA) where: Base-Base interactions energy: -450.944 where: short stacking energy: -183.856 Base-Backbone interact. energy: -0.615 local terms energy: -205.691982 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -581.256633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.256633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.256633 (E_RNA) where: Base-Base interactions energy: -384.707 where: short stacking energy: -177.869 Base-Backbone interact. energy: -0.639 local terms energy: -195.910663 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -46.725 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -411.715324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.715324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.715324 (E_RNA) where: Base-Base interactions energy: -237.648 where: short stacking energy: -130.754 Base-Backbone interact. energy: -1.810 local terms energy: -172.256625 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -30.522 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -292.102349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.102349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.102349 (E_RNA) where: Base-Base interactions energy: -163.118 where: short stacking energy: -106.618 Base-Backbone interact. energy: 0.922 local terms energy: -129.906327 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -9.569 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -325.538584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.538584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.538584 (E_RNA) where: Base-Base interactions energy: -172.744 where: short stacking energy: -109.700 Base-Backbone interact. energy: 0.038 local terms energy: -152.832465 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -17.407 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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -300.690099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.690099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.690099 (E_RNA) where: Base-Base interactions energy: -155.646 where: short stacking energy: -91.830 Base-Backbone interact. energy: -1.020 local terms energy: -144.023470 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -9.201 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -783.214153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.214153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.214153 (E_RNA) where: Base-Base interactions energy: -541.020 where: short stacking energy: -245.497 Base-Backbone interact. energy: -0.120 local terms energy: -242.074399 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -761.037261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.037261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.037261 (E_RNA) where: Base-Base interactions energy: -508.000 where: short stacking energy: -228.546 Base-Backbone interact. energy: -0.128 local terms energy: -252.909581 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -70.626 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -695.108263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.108263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.108263 (E_RNA) where: Base-Base interactions energy: -471.132 where: short stacking energy: -227.446 Base-Backbone interact. energy: -0.398 local terms energy: -223.578618 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -678.155964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.155964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.155964 (E_RNA) where: Base-Base interactions energy: -462.990 where: short stacking energy: -202.725 Base-Backbone interact. energy: -1.060 local terms energy: -214.105824 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -626.303296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.303296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.303296 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -195.269 Base-Backbone interact. energy: -0.474 local terms energy: -205.064019 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -54.082 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: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -568.876288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876288 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -170.485 Base-Backbone interact. energy: -1.683 local terms energy: -189.477729 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -44.736 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -411.859213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.859213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.859213 (E_RNA) where: Base-Base interactions energy: -242.918 where: short stacking energy: -136.130 Base-Backbone interact. energy: 1.206 local terms energy: -170.147462 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -291.314902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.314902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.314902 (E_RNA) where: Base-Base interactions energy: -139.113 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.700 local terms energy: -151.501030 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -3.609 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: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -304.288661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.288661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.288661 (E_RNA) where: Base-Base interactions energy: -166.558 where: short stacking energy: -89.549 Base-Backbone interact. energy: -2.245 local terms energy: -135.485721 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.527 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -317.110830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.110830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.110830 (E_RNA) where: Base-Base interactions energy: -159.917 where: short stacking energy: -77.690 Base-Backbone interact. energy: -0.256 local terms energy: -156.937845 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -11.790 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -776.080588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.080588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.080588 (E_RNA) where: Base-Base interactions energy: -521.332 where: short stacking energy: -216.060 Base-Backbone interact. energy: -1.246 local terms energy: -253.503143 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -750.120032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.120032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.120032 (E_RNA) where: Base-Base interactions energy: -514.880 where: short stacking energy: -236.406 Base-Backbone interact. energy: -0.357 local terms energy: -234.882964 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -67.847 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -710.727676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.727676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.727676 (E_RNA) where: Base-Base interactions energy: -471.997 where: short stacking energy: -212.485 Base-Backbone interact. energy: -0.759 local terms energy: -237.971969 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -677.416773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.416773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.416773 (E_RNA) where: Base-Base interactions energy: -464.393 where: short stacking energy: -223.012 Base-Backbone interact. energy: -0.617 local terms energy: -212.407311 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -62.047 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: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -655.332706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.332706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.332706 (E_RNA) where: Base-Base interactions energy: -435.811 where: short stacking energy: -200.799 Base-Backbone interact. energy: -1.258 local terms energy: -218.264510 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -50.193 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: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -559.290345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290345 (E_RNA) where: Base-Base interactions energy: -361.496 where: short stacking energy: -151.331 Base-Backbone interact. energy: 0.941 local terms energy: -198.734982 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -421.169231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.169231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.169231 (E_RNA) where: Base-Base interactions energy: -252.785 where: short stacking energy: -133.101 Base-Backbone interact. energy: -1.264 local terms energy: -167.120221 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -22.841 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: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -279.710590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.710590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.710590 (E_RNA) where: Base-Base interactions energy: -131.954 where: short stacking energy: -94.970 Base-Backbone interact. energy: -0.660 local terms energy: -147.096962 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -360.541587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.541587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.541587 (E_RNA) where: Base-Base interactions energy: -210.330 where: short stacking energy: -110.659 Base-Backbone interact. energy: -0.516 local terms energy: -149.694913 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -338.472786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.472786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.472786 (E_RNA) where: Base-Base interactions energy: -187.561 where: short stacking energy: -105.027 Base-Backbone interact. energy: 2.223 local terms energy: -153.134517 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -781.017152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.017152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.017152 (E_RNA) where: Base-Base interactions energy: -535.194 where: short stacking energy: -242.076 Base-Backbone interact. energy: -2.333 local terms energy: -243.491070 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -69.923 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -767.223653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.223653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.223653 (E_RNA) where: Base-Base interactions energy: -525.522 where: short stacking energy: -231.968 Base-Backbone interact. energy: -2.556 local terms energy: -239.145137 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -694.676392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.676392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.676392 (E_RNA) where: Base-Base interactions energy: -465.967 where: short stacking energy: -209.433 Base-Backbone interact. energy: -0.123 local terms energy: -228.586553 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -63.334 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -658.758297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.758297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.758297 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -201.949 Base-Backbone interact. energy: -0.510 local terms energy: -221.066222 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -58.225 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: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -635.728041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.728041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.728041 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -206.241 Base-Backbone interact. energy: -0.771 local terms energy: -204.552039 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -58.576 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: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -570.231392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231392 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -175.561 Base-Backbone interact. energy: -0.158 local terms energy: -199.569121 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -404.954562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.954562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.954562 (E_RNA) where: Base-Base interactions energy: -238.224 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.444 local terms energy: -166.286912 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -25.507 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: 363 Temperature: 1.250000 Total energy: -348.382792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.382792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.382792 (E_RNA) where: Base-Base interactions energy: -191.232 where: short stacking energy: -107.404 Base-Backbone interact. energy: 0.911 local terms energy: -158.061237 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -234.818752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.818752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.818752 (E_RNA) where: Base-Base interactions energy: -104.939 where: short stacking energy: -73.975 Base-Backbone interact. energy: 1.334 local terms energy: -131.214260 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: 2.121 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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -329.880329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.880329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.880329 (E_RNA) where: Base-Base interactions energy: -187.526 where: short stacking energy: -98.992 Base-Backbone interact. energy: -0.891 local terms energy: -141.463265 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -13.167 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: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -775.626524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.626524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.626524 (E_RNA) where: Base-Base interactions energy: -537.789 where: short stacking energy: -236.497 Base-Backbone interact. energy: 0.320 local terms energy: -238.156963 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -747.288655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.288655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.288655 (E_RNA) where: Base-Base interactions energy: -505.763 where: short stacking energy: -220.180 Base-Backbone interact. energy: 0.557 local terms energy: -242.082334 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -63.932 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -734.704834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.704834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.704834 (E_RNA) where: Base-Base interactions energy: -491.869 where: short stacking energy: -235.372 Base-Backbone interact. energy: 1.582 local terms energy: -244.418013 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -71.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -656.529788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.529788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.529788 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -209.430 Base-Backbone interact. energy: -0.400 local terms energy: -219.805653 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -53.697 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -650.858728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.858728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.858728 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -213.869 Base-Backbone interact. energy: -1.211 local terms energy: -225.996363 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -62.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -541.639067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.639067 (E_RNA) where: Base-Base interactions energy: -355.816 where: short stacking energy: -169.960 Base-Backbone interact. energy: -3.686 local terms energy: -182.136288 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -46.970 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -413.086091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.086091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.086091 (E_RNA) where: Base-Base interactions energy: -231.690 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.592 local terms energy: -180.803913 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -26.786 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -372.462183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.462183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.462183 (E_RNA) where: Base-Base interactions energy: -209.259 where: short stacking energy: -116.713 Base-Backbone interact. energy: -1.219 local terms energy: -161.984111 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -389.792270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.792270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.792270 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -131.508 Base-Backbone interact. energy: -1.928 local terms energy: -141.597669 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -25.038 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -229.392044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.392044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.392044 (E_RNA) where: Base-Base interactions energy: -84.920 where: short stacking energy: -66.335 Base-Backbone interact. energy: -1.238 local terms energy: -143.233795 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -28.524 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -791.457298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.457298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.457298 (E_RNA) where: Base-Base interactions energy: -540.812 where: short stacking energy: -248.531 Base-Backbone interact. energy: -2.753 local terms energy: -247.893125 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -67.654 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -748.114141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.114141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.114141 (E_RNA) where: Base-Base interactions energy: -512.615 where: short stacking energy: -219.027 Base-Backbone interact. energy: -0.946 local terms energy: -234.553931 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -66.209 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -730.898570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.898570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.898570 (E_RNA) where: Base-Base interactions energy: -475.906 where: short stacking energy: -230.472 Base-Backbone interact. energy: -0.796 local terms energy: -254.196403 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -72.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -667.668842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.668842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.668842 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -216.507 Base-Backbone interact. energy: 0.710 local terms energy: -226.120588 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -32.497 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -613.223460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.223460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.223460 (E_RNA) where: Base-Base interactions energy: -400.307 where: short stacking energy: -193.728 Base-Backbone interact. energy: -1.139 local terms energy: -211.777750 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -30.730 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: 365 Temperature: 1.150000 Total energy: -558.636665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.636665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.636665 (E_RNA) where: Base-Base interactions energy: -353.981 where: short stacking energy: -156.920 Base-Backbone interact. energy: -1.601 local terms energy: -203.054476 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -41.013 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -437.725794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.725794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.725794 (E_RNA) where: Base-Base interactions energy: -250.735 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.476 local terms energy: -186.515022 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -408.973146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.973146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.973146 (E_RNA) where: Base-Base interactions energy: -250.983 where: short stacking energy: -117.644 Base-Backbone interact. energy: -1.117 local terms energy: -156.872917 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -20.874 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -354.894226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.894226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.894226 (E_RNA) where: Base-Base interactions energy: -205.435 where: short stacking energy: -120.599 Base-Backbone interact. energy: 0.200 local terms energy: -149.659444 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -24.695 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: 365 Temperature: 1.350000 Total energy: -209.638838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.638838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.638838 (E_RNA) where: Base-Base interactions energy: -80.513 where: short stacking energy: -75.547 Base-Backbone interact. energy: 0.646 local terms energy: -129.771391 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -6.022 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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -784.003915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.003915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.003915 (E_RNA) where: Base-Base interactions energy: -529.329 where: short stacking energy: -238.017 Base-Backbone interact. energy: -0.295 local terms energy: -254.379870 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -72.544 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -757.127673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.127673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.127673 (E_RNA) where: Base-Base interactions energy: -515.816 where: short stacking energy: -222.357 Base-Backbone interact. energy: -1.959 local terms energy: -239.352854 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -63.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -705.411199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.411199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.411199 (E_RNA) where: Base-Base interactions energy: -466.660 where: short stacking energy: -225.539 Base-Backbone interact. energy: -1.333 local terms energy: -237.418037 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -67.360 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -676.487496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.487496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.487496 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -209.223 Base-Backbone interact. energy: -2.095 local terms energy: -239.069115 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -61.319 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -645.869852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.869852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.869852 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -192.319 Base-Backbone interact. energy: 0.641 local terms energy: -212.977104 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -55.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -580.747959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747959 (E_RNA) where: Base-Base interactions energy: -375.477 where: short stacking energy: -182.152 Base-Backbone interact. energy: -1.079 local terms energy: -204.191631 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -47.706 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: 366 Temperature: 1.200000 Total energy: -406.468573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.468573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.468573 (E_RNA) where: Base-Base interactions energy: -260.922 where: short stacking energy: -142.623 Base-Backbone interact. energy: 0.644 local terms energy: -146.190801 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -22.422 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: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -406.054016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.054016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.054016 (E_RNA) where: Base-Base interactions energy: -246.720 where: short stacking energy: -135.070 Base-Backbone interact. energy: 1.883 local terms energy: -161.216750 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -20.127 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: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -297.832089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.832089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.832089 (E_RNA) where: Base-Base interactions energy: -158.684 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.916 local terms energy: -138.231790 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -11.400 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -201.049458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.049458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.049458 (E_RNA) where: Base-Base interactions energy: -70.386 where: short stacking energy: -62.077 Base-Backbone interact. energy: -0.138 local terms energy: -130.526195 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: 4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -793.499881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.499881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.499881 (E_RNA) where: Base-Base interactions energy: -533.679 where: short stacking energy: -250.401 Base-Backbone interact. energy: -0.892 local terms energy: -258.928683 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -75.769 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: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -742.744050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.744050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.744050 (E_RNA) where: Base-Base interactions energy: -499.730 where: short stacking energy: -245.461 Base-Backbone interact. energy: -0.217 local terms energy: -242.797109 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -70.367 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -753.758267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.758267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.758267 (E_RNA) where: Base-Base interactions energy: -511.630 where: short stacking energy: -229.928 Base-Backbone interact. energy: -0.530 local terms energy: -241.598025 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -42.305 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -688.700496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.700496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.700496 (E_RNA) where: Base-Base interactions energy: -479.382 where: short stacking energy: -221.874 Base-Backbone interact. energy: -0.624 local terms energy: -208.694598 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -59.407 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -634.778668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.778668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.778668 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -210.246 Base-Backbone interact. energy: -0.656 local terms energy: -209.544921 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -55.925 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: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -567.745659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.745659 (E_RNA) where: Base-Base interactions energy: -356.574 where: short stacking energy: -182.071 Base-Backbone interact. energy: -1.953 local terms energy: -209.218672 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -404.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.074287 (E_RNA) where: Base-Base interactions energy: -241.040 where: short stacking energy: -104.925 Base-Backbone interact. energy: 0.830 local terms energy: -163.864072 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -23.416 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -400.259818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.259818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.259818 (E_RNA) where: Base-Base interactions energy: -239.362 where: short stacking energy: -118.643 Base-Backbone interact. energy: 0.454 local terms energy: -161.351186 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -14.319 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -294.888303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.888303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.888303 (E_RNA) where: Base-Base interactions energy: -142.421 where: short stacking energy: -84.624 Base-Backbone interact. energy: 3.674 local terms energy: -156.141578 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: 1.563 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -217.326135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.326135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.326135 (E_RNA) where: Base-Base interactions energy: -88.574 where: short stacking energy: -76.445 Base-Backbone interact. energy: 1.537 local terms energy: -130.289028 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -788.646574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.646574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.646574 (E_RNA) where: Base-Base interactions energy: -536.127 where: short stacking energy: -241.994 Base-Backbone interact. energy: -1.348 local terms energy: -251.171755 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -36.021 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -755.307514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.307514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.307514 (E_RNA) where: Base-Base interactions energy: -506.514 where: short stacking energy: -240.347 Base-Backbone interact. energy: 0.893 local terms energy: -249.685815 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -76.436 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: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -757.226469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.226469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.226469 (E_RNA) where: Base-Base interactions energy: -519.245 where: short stacking energy: -243.481 Base-Backbone interact. energy: -1.057 local terms energy: -236.923665 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -70.074 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -697.108940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.108940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.108940 (E_RNA) where: Base-Base interactions energy: -459.514 where: short stacking energy: -215.742 Base-Backbone interact. energy: -0.964 local terms energy: -236.630511 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -584.829328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.829328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829328 (E_RNA) where: Base-Base interactions energy: -374.400 where: short stacking energy: -185.006 Base-Backbone interact. energy: -1.462 local terms energy: -208.966849 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -54.897 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -623.350011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.350011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.350011 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -202.715 Base-Backbone interact. energy: 0.712 local terms energy: -198.456296 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -382.269355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.269355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.269355 (E_RNA) where: Base-Base interactions energy: -216.607 where: short stacking energy: -97.738 Base-Backbone interact. energy: 0.304 local terms energy: -165.966453 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -400.674059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.674059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.674059 (E_RNA) where: Base-Base interactions energy: -238.038 where: short stacking energy: -133.582 Base-Backbone interact. energy: -1.930 local terms energy: -160.705896 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -286.742670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.742670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.742670 (E_RNA) where: Base-Base interactions energy: -154.735 where: short stacking energy: -87.559 Base-Backbone interact. energy: -0.581 local terms energy: -131.425956 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -10.778 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: 368 Temperature: 1.350000 Total energy: -216.344172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.344172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.344172 (E_RNA) where: Base-Base interactions energy: -83.809 where: short stacking energy: -61.416 Base-Backbone interact. energy: -0.589 local terms energy: -131.946140 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: 4.749 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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -805.449907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.449907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.449907 (E_RNA) where: Base-Base interactions energy: -546.756 where: short stacking energy: -256.862 Base-Backbone interact. energy: -1.733 local terms energy: -256.961106 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -74.781 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -731.787672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.787672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.787672 (E_RNA) where: Base-Base interactions energy: -488.427 where: short stacking energy: -226.167 Base-Backbone interact. energy: -0.294 local terms energy: -243.066130 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -68.923 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -747.885398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.885398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.885398 (E_RNA) where: Base-Base interactions energy: -506.424 where: short stacking energy: -229.906 Base-Backbone interact. energy: -0.956 local terms energy: -240.505050 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -68.091 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: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -689.503705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.503705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.503705 (E_RNA) where: Base-Base interactions energy: -462.207 where: short stacking energy: -212.299 Base-Backbone interact. energy: -0.110 local terms energy: -227.186667 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -60.644 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: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -572.749533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.749533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749533 (E_RNA) where: Base-Base interactions energy: -371.183 where: short stacking energy: -166.473 Base-Backbone interact. energy: 0.284 local terms energy: -201.850222 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -40.569 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: 369 Temperature: 1.150000 Total energy: -640.909575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.909575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.909575 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -206.393 Base-Backbone interact. energy: -1.405 local terms energy: -213.946288 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -427.742085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.742085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.742085 (E_RNA) where: Base-Base interactions energy: -261.838 where: short stacking energy: -148.142 Base-Backbone interact. energy: 0.910 local terms energy: -166.814306 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -404.011293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.011293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.011293 (E_RNA) where: Base-Base interactions energy: -227.537 where: short stacking energy: -130.686 Base-Backbone interact. energy: -2.251 local terms energy: -174.223608 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -33.343 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: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -332.507906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.507906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.507906 (E_RNA) where: Base-Base interactions energy: -172.733 where: short stacking energy: -103.022 Base-Backbone interact. energy: 0.218 local terms energy: -159.993169 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -15.489 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -204.440175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.440175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.440175 (E_RNA) where: Base-Base interactions energy: -80.084 where: short stacking energy: -62.132 Base-Backbone interact. energy: 0.982 local terms energy: -125.337594 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -27.271 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -791.263215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.263215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.263215 (E_RNA) where: Base-Base interactions energy: -521.719 where: short stacking energy: -247.212 Base-Backbone interact. energy: -1.898 local terms energy: -267.645415 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -72.908 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: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -724.863765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.863765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.863765 (E_RNA) where: Base-Base interactions energy: -488.992 where: short stacking energy: -220.893 Base-Backbone interact. energy: -0.585 local terms energy: -235.286981 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -761.043602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.043602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.043602 (E_RNA) where: Base-Base interactions energy: -510.307 where: short stacking energy: -238.792 Base-Backbone interact. energy: -1.976 local terms energy: -248.760964 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -74.149 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -669.996258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.996258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.996258 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -214.100 Base-Backbone interact. energy: -0.270 local terms energy: -234.182294 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -33.601 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -666.819592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.819592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.819592 (E_RNA) where: Base-Base interactions energy: -455.027 where: short stacking energy: -222.231 Base-Backbone interact. energy: -2.726 local terms energy: -209.066652 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -63.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -552.457331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.457331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.457331 (E_RNA) where: Base-Base interactions energy: -355.251 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.818 local terms energy: -196.387587 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -38.266 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -448.685410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.685410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.685410 (E_RNA) where: Base-Base interactions energy: -281.361 where: short stacking energy: -137.110 Base-Backbone interact. energy: 0.455 local terms energy: -167.780024 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -394.523828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.523828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.523828 (E_RNA) where: Base-Base interactions energy: -237.704 where: short stacking energy: -114.683 Base-Backbone interact. energy: -1.769 local terms energy: -155.050169 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -373.763845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.763845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.763845 (E_RNA) where: Base-Base interactions energy: -219.440 where: short stacking energy: -133.805 Base-Backbone interact. energy: 1.479 local terms energy: -155.803045 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -189.064354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.064354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.064354 (E_RNA) where: Base-Base interactions energy: -69.069 where: short stacking energy: -58.989 Base-Backbone interact. energy: -1.080 local terms energy: -118.914616 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: 8.795 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: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -785.556972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.556972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.556972 (E_RNA) where: Base-Base interactions energy: -533.638 where: short stacking energy: -252.040 Base-Backbone interact. energy: -1.099 local terms energy: -250.819492 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -73.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -736.018097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.018097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.018097 (E_RNA) where: Base-Base interactions energy: -497.386 where: short stacking energy: -242.606 Base-Backbone interact. energy: -1.388 local terms energy: -237.244489 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -63.638 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -725.883873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.883873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.883873 (E_RNA) where: Base-Base interactions energy: -504.579 where: short stacking energy: -222.229 Base-Backbone interact. energy: -1.039 local terms energy: -220.265447 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -688.755957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.755957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.755957 (E_RNA) where: Base-Base interactions energy: -456.936 where: short stacking energy: -209.122 Base-Backbone interact. energy: -0.435 local terms energy: -231.384321 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -672.562516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.562516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.562516 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -189.898 Base-Backbone interact. energy: 0.974 local terms energy: -221.434536 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -57.783 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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -550.634175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.634175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.634175 (E_RNA) where: Base-Base interactions energy: -362.078 where: short stacking energy: -166.872 Base-Backbone interact. energy: -1.322 local terms energy: -187.234472 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -41.253 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -458.094412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.094412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.094412 (E_RNA) where: Base-Base interactions energy: -279.815 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.843 local terms energy: -177.437197 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -27.659 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -396.267470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.267470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.267470 (E_RNA) where: Base-Base interactions energy: -244.823 where: short stacking energy: -116.868 Base-Backbone interact. energy: 2.928 local terms energy: -154.372737 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -25.827 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -340.961013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.961013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.961013 (E_RNA) where: Base-Base interactions energy: -191.368 where: short stacking energy: -102.491 Base-Backbone interact. energy: 2.777 local terms energy: -152.369767 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -203.922516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.922516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.922516 (E_RNA) where: Base-Base interactions energy: -68.596 where: short stacking energy: -63.341 Base-Backbone interact. energy: -1.138 local terms energy: -134.187589 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -749.106527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.106527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.106527 (E_RNA) where: Base-Base interactions energy: -516.992 where: short stacking energy: -233.610 Base-Backbone interact. energy: -0.463 local terms energy: -231.651707 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -786.626480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.626480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.626480 (E_RNA) where: Base-Base interactions energy: -545.193 where: short stacking energy: -252.140 Base-Backbone interact. energy: -0.595 local terms energy: -240.838327 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -74.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -729.628573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.628573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.628573 (E_RNA) where: Base-Base interactions energy: -496.202 where: short stacking energy: -210.277 Base-Backbone interact. energy: -1.550 local terms energy: -231.877397 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -63.073 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -655.804726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.804726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.804726 (E_RNA) where: Base-Base interactions energy: -442.721 where: short stacking energy: -214.073 Base-Backbone interact. energy: 1.191 local terms energy: -214.274413 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -678.452608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.452608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.452608 (E_RNA) where: Base-Base interactions energy: -457.612 where: short stacking energy: -206.627 Base-Backbone interact. energy: -0.319 local terms energy: -220.521544 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -63.486 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: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -562.828910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.828910 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -159.042 Base-Backbone interact. energy: -1.022 local terms energy: -193.505016 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -447.247543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.247543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.247543 (E_RNA) where: Base-Base interactions energy: -257.316 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.279 local terms energy: -189.651996 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -34.166 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: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -396.993261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.993261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.993261 (E_RNA) where: Base-Base interactions energy: -239.399 where: short stacking energy: -140.112 Base-Backbone interact. energy: -1.429 local terms energy: -156.164855 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -362.929884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.929884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.929884 (E_RNA) where: Base-Base interactions energy: -204.141 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.368 local terms energy: -158.421459 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -22.723 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: 372 Temperature: 1.350000 Total energy: -198.220913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.220913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.220913 (E_RNA) where: Base-Base interactions energy: -72.885 where: short stacking energy: -67.320 Base-Backbone interact. energy: 1.689 local terms energy: -127.025518 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: 4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -744.545197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.545197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.545197 (E_RNA) where: Base-Base interactions energy: -495.720 where: short stacking energy: -229.654 Base-Backbone interact. energy: -1.535 local terms energy: -247.290582 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -35.652 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -771.145618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.145618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.145618 (E_RNA) where: Base-Base interactions energy: -526.045 where: short stacking energy: -246.070 Base-Backbone interact. energy: -0.005 local terms energy: -245.095855 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -720.821994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.821994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.821994 (E_RNA) where: Base-Base interactions energy: -488.505 where: short stacking energy: -209.991 Base-Backbone interact. energy: -1.199 local terms energy: -231.117791 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -61.566 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -703.785217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.785217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.785217 (E_RNA) where: Base-Base interactions energy: -468.056 where: short stacking energy: -200.240 Base-Backbone interact. energy: -0.333 local terms energy: -235.396337 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -642.748963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.748963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.748963 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -192.904 Base-Backbone interact. energy: -0.629 local terms energy: -216.548645 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -51.851 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: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -564.114430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.114430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.114430 (E_RNA) where: Base-Base interactions energy: -365.562 where: short stacking energy: -166.140 Base-Backbone interact. energy: -1.336 local terms energy: -197.216582 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -40.750 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -438.042029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.042029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.042029 (E_RNA) where: Base-Base interactions energy: -276.462 where: short stacking energy: -141.989 Base-Backbone interact. energy: 0.839 local terms energy: -162.419177 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -354.107296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.107296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.107296 (E_RNA) where: Base-Base interactions energy: -203.659 where: short stacking energy: -130.599 Base-Backbone interact. energy: 0.153 local terms energy: -150.601900 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -344.730474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.730474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.730474 (E_RNA) where: Base-Base interactions energy: -196.774 where: short stacking energy: -97.149 Base-Backbone interact. energy: 0.722 local terms energy: -148.678732 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -15.437 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: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -200.514087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.514087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.514087 (E_RNA) where: Base-Base interactions energy: -81.142 where: short stacking energy: -55.168 Base-Backbone interact. energy: -0.357 local terms energy: -119.014720 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: 2.048 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -771.341548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.341548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.341548 (E_RNA) where: Base-Base interactions energy: -529.997 where: short stacking energy: -240.923 Base-Backbone interact. energy: -0.879 local terms energy: -240.465626 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -726.810936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.810936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.810936 (E_RNA) where: Base-Base interactions energy: -495.236 where: short stacking energy: -219.162 Base-Backbone interact. energy: -1.512 local terms energy: -230.063062 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -56.995 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: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -738.594542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.594542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.594542 (E_RNA) where: Base-Base interactions energy: -506.954 where: short stacking energy: -235.025 Base-Backbone interact. energy: -2.665 local terms energy: -228.975677 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -71.976 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -706.128352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.128352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.128352 (E_RNA) where: Base-Base interactions energy: -484.911 where: short stacking energy: -223.317 Base-Backbone interact. energy: -0.250 local terms energy: -220.967742 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -626.226049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.226049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.226049 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -182.210 Base-Backbone interact. energy: -1.568 local terms energy: -225.079053 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -36.237 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: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -556.275231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.275231 (E_RNA) where: Base-Base interactions energy: -373.290 where: short stacking energy: -187.778 Base-Backbone interact. energy: -0.806 local terms energy: -182.179665 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -428.944162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.944162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.944162 (E_RNA) where: Base-Base interactions energy: -246.032 where: short stacking energy: -140.928 Base-Backbone interact. energy: 2.829 local terms energy: -185.740535 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -30.265 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: 374 Temperature: 1.250000 Total energy: -386.991442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.991442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.991442 (E_RNA) where: Base-Base interactions energy: -233.947 where: short stacking energy: -125.985 Base-Backbone interact. energy: 0.114 local terms energy: -153.157919 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -12.976 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -385.825872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.825872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.825872 (E_RNA) where: Base-Base interactions energy: -230.384 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.174 local terms energy: -155.268532 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -26.915 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: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -211.068663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.068663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.068663 (E_RNA) where: Base-Base interactions energy: -83.025 where: short stacking energy: -72.823 Base-Backbone interact. energy: 3.376 local terms energy: -131.420580 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: 7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -785.727485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.727485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.727485 (E_RNA) where: Base-Base interactions energy: -526.622 where: short stacking energy: -247.873 Base-Backbone interact. energy: -0.752 local terms energy: -258.354133 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -70.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -724.164841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.164841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.164841 (E_RNA) where: Base-Base interactions energy: -486.511 where: short stacking energy: -230.432 Base-Backbone interact. energy: -1.164 local terms energy: -236.489771 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -64.886 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -726.937099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.937099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.937099 (E_RNA) where: Base-Base interactions energy: -491.030 where: short stacking energy: -228.631 Base-Backbone interact. energy: -1.273 local terms energy: -234.633353 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -711.047205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.047205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.047205 (E_RNA) where: Base-Base interactions energy: -469.509 where: short stacking energy: -225.307 Base-Backbone interact. energy: -1.069 local terms energy: -240.468396 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -63.597 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -635.358970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.358970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.358970 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -186.499 Base-Backbone interact. energy: -0.358 local terms energy: -229.238766 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -56.355 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: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -535.148313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.148313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.148313 (E_RNA) where: Base-Base interactions energy: -353.846 where: short stacking energy: -169.343 Base-Backbone interact. energy: -1.247 local terms energy: -180.055352 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -34.501 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: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -411.503613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.503613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.503613 (E_RNA) where: Base-Base interactions energy: -244.192 where: short stacking energy: -135.662 Base-Backbone interact. energy: 1.015 local terms energy: -168.326335 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -31.394 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -369.799352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.799352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.799352 (E_RNA) where: Base-Base interactions energy: -200.613 where: short stacking energy: -120.615 Base-Backbone interact. energy: -0.479 local terms energy: -168.707500 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -27.083 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -390.458224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.458224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.458224 (E_RNA) where: Base-Base interactions energy: -250.822 where: short stacking energy: -126.248 Base-Backbone interact. energy: 0.057 local terms energy: -139.692462 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -215.613385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.613385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.613385 (E_RNA) where: Base-Base interactions energy: -89.547 where: short stacking energy: -62.689 Base-Backbone interact. energy: -2.162 local terms energy: -123.904863 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: 2.511 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: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -800.705651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.705651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.705651 (E_RNA) where: Base-Base interactions energy: -543.246 where: short stacking energy: -249.775 Base-Backbone interact. energy: -1.427 local terms energy: -256.033184 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -75.647 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -729.446550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.446550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.446550 (E_RNA) where: Base-Base interactions energy: -475.832 where: short stacking energy: -235.281 Base-Backbone interact. energy: -0.553 local terms energy: -253.061550 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -66.659 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -749.634740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.634740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.634740 (E_RNA) where: Base-Base interactions energy: -515.161 where: short stacking energy: -225.817 Base-Backbone interact. energy: -1.059 local terms energy: -233.414357 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -60.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -691.701362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.701362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.701362 (E_RNA) where: Base-Base interactions energy: -469.974 where: short stacking energy: -220.408 Base-Backbone interact. energy: -0.556 local terms energy: -221.171526 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -25.042 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -630.177152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.177152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.177152 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -194.295 Base-Backbone interact. energy: -0.797 local terms energy: -217.048189 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -55.290 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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -531.722554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.722554 (E_RNA) where: Base-Base interactions energy: -347.932 where: short stacking energy: -147.799 Base-Backbone interact. energy: -2.468 local terms energy: -181.323104 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -387.346240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.346240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.346240 (E_RNA) where: Base-Base interactions energy: -226.999 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.833 local terms energy: -159.514933 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -359.001706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.001706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.001706 (E_RNA) where: Base-Base interactions energy: -199.160 where: short stacking energy: -124.998 Base-Backbone interact. energy: 2.363 local terms energy: -162.204967 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -389.730851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.730851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.730851 (E_RNA) where: Base-Base interactions energy: -237.597 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.156 local terms energy: -151.977769 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -256.674696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.674696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.674696 (E_RNA) where: Base-Base interactions energy: -128.759 where: short stacking energy: -73.050 Base-Backbone interact. energy: 0.332 local terms energy: -128.247999 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: 3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -795.941704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.941704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.941704 (E_RNA) where: Base-Base interactions energy: -542.837 where: short stacking energy: -252.897 Base-Backbone interact. energy: 0.098 local terms energy: -253.203571 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -77.859 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: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -727.008249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.008249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.008249 (E_RNA) where: Base-Base interactions energy: -496.559 where: short stacking energy: -223.293 Base-Backbone interact. energy: -0.762 local terms energy: -229.686849 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -61.789 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -728.897063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.897063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.897063 (E_RNA) where: Base-Base interactions energy: -495.919 where: short stacking energy: -243.204 Base-Backbone interact. energy: -0.210 local terms energy: -232.768053 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -70.698 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -682.075144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.075144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.075144 (E_RNA) where: Base-Base interactions energy: -451.979 where: short stacking energy: -213.600 Base-Backbone interact. energy: -0.226 local terms energy: -229.870920 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -66.460 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -594.944321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944321 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -184.353 Base-Backbone interact. energy: -0.875 local terms energy: -190.829796 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -566.850786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.850786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850786 (E_RNA) where: Base-Base interactions energy: -376.517 where: short stacking energy: -181.662 Base-Backbone interact. energy: -0.514 local terms energy: -189.819199 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.950 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: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -422.244766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.244766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.244766 (E_RNA) where: Base-Base interactions energy: -241.224 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.993 local terms energy: -180.027796 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -39.492 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: 377 Temperature: 1.250000 Total energy: -397.622034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.622034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.622034 (E_RNA) where: Base-Base interactions energy: -229.407 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.245 local terms energy: -167.970467 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -13.627 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: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -287.130966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.130966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.130966 (E_RNA) where: Base-Base interactions energy: -156.334 where: short stacking energy: -88.019 Base-Backbone interact. energy: 2.180 local terms energy: -132.977232 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -0.510 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -246.994932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.994932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.994932 (E_RNA) where: Base-Base interactions energy: -127.819 where: short stacking energy: -71.533 Base-Backbone interact. energy: -1.791 local terms energy: -117.385326 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: 9.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -757.043720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.043720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.043720 (E_RNA) where: Base-Base interactions energy: -513.697 where: short stacking energy: -227.253 Base-Backbone interact. energy: -0.654 local terms energy: -242.693121 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -755.573937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.573937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.573937 (E_RNA) where: Base-Base interactions energy: -517.222 where: short stacking energy: -232.201 Base-Backbone interact. energy: -1.010 local terms energy: -237.342759 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -72.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -723.057367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.057367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.057367 (E_RNA) where: Base-Base interactions energy: -485.113 where: short stacking energy: -236.685 Base-Backbone interact. energy: 0.003 local terms energy: -237.947391 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -685.749385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.749385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.749385 (E_RNA) where: Base-Base interactions energy: -472.755 where: short stacking energy: -208.185 Base-Backbone interact. energy: -0.768 local terms energy: -212.226202 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -63.489 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -615.129807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.129807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.129807 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -182.437 Base-Backbone interact. energy: -1.840 local terms energy: -204.252590 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -52.440 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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -559.111651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.111651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111651 (E_RNA) where: Base-Base interactions energy: -360.470 where: short stacking energy: -181.101 Base-Backbone interact. energy: 1.921 local terms energy: -200.563312 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -51.220 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: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -413.743124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.743124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.743124 (E_RNA) where: Base-Base interactions energy: -250.846 where: short stacking energy: -144.837 Base-Backbone interact. energy: 0.473 local terms energy: -163.369887 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -22.497 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: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -372.130884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.130884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.130884 (E_RNA) where: Base-Base interactions energy: -218.611 where: short stacking energy: -128.531 Base-Backbone interact. energy: 0.286 local terms energy: -153.805883 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -18.887 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: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -259.203340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.203340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.203340 (E_RNA) where: Base-Base interactions energy: -119.836 where: short stacking energy: -72.722 Base-Backbone interact. energy: 2.068 local terms energy: -141.434613 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -4.556 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -280.903648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.903648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.903648 (E_RNA) where: Base-Base interactions energy: -151.187 where: short stacking energy: -89.032 Base-Backbone interact. energy: -0.665 local terms energy: -129.051747 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -764.644698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.644698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.644698 (E_RNA) where: Base-Base interactions energy: -516.874 where: short stacking energy: -229.424 Base-Backbone interact. energy: -0.564 local terms energy: -247.206896 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -65.758 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -773.708916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.708916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.708916 (E_RNA) where: Base-Base interactions energy: -537.002 where: short stacking energy: -248.954 Base-Backbone interact. energy: -1.433 local terms energy: -235.274028 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -74.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -723.946688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.946688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.946688 (E_RNA) where: Base-Base interactions energy: -474.743 where: short stacking energy: -236.804 Base-Backbone interact. energy: -0.768 local terms energy: -248.435571 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -671.828693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.828693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.828693 (E_RNA) where: Base-Base interactions energy: -453.633 where: short stacking energy: -213.985 Base-Backbone interact. energy: -0.579 local terms energy: -217.617462 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -64.027 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: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -608.266769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.266769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.266769 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -199.841 Base-Backbone interact. energy: 0.491 local terms energy: -205.479871 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -565.540909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.540909 (E_RNA) where: Base-Base interactions energy: -352.224 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.186 local terms energy: -213.131718 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -48.560 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -400.114867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.114867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.114867 (E_RNA) where: Base-Base interactions energy: -228.811 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.985 local terms energy: -170.319289 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -421.830872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.830872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.830872 (E_RNA) where: Base-Base interactions energy: -255.513 where: short stacking energy: -140.484 Base-Backbone interact. energy: -1.547 local terms energy: -164.770954 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -23.083 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: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -219.084731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.084731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.084731 (E_RNA) where: Base-Base interactions energy: -86.567 where: short stacking energy: -72.943 Base-Backbone interact. energy: 0.512 local terms energy: -133.029976 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: 1.364 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -284.307001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.307001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.307001 (E_RNA) where: Base-Base interactions energy: -160.329 where: short stacking energy: -106.816 Base-Backbone interact. energy: -2.444 local terms energy: -121.533359 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -768.100492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.100492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.100492 (E_RNA) where: Base-Base interactions energy: -512.034 where: short stacking energy: -227.924 Base-Backbone interact. energy: -3.410 local terms energy: -252.656864 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -64.264 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: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -769.258222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.258222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.258222 (E_RNA) where: Base-Base interactions energy: -527.198 where: short stacking energy: -241.849 Base-Backbone interact. energy: -1.564 local terms energy: -240.496960 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -77.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -730.553902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.553902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.553902 (E_RNA) where: Base-Base interactions energy: -501.258 where: short stacking energy: -237.089 Base-Backbone interact. energy: -0.118 local terms energy: -229.177617 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -669.535494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.535494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.535494 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -201.663 Base-Backbone interact. energy: 0.242 local terms energy: -229.838245 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -616.888616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.888616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.888616 (E_RNA) where: Base-Base interactions energy: -409.804 where: short stacking energy: -191.673 Base-Backbone interact. energy: -1.660 local terms energy: -205.424745 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -542.708647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.708647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708647 (E_RNA) where: Base-Base interactions energy: -339.662 where: short stacking energy: -159.512 Base-Backbone interact. energy: -2.132 local terms energy: -200.914427 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -438.040663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.040663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.040663 (E_RNA) where: Base-Base interactions energy: -247.063 where: short stacking energy: -158.332 Base-Backbone interact. energy: 0.172 local terms energy: -191.149203 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -402.503040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.503040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.503040 (E_RNA) where: Base-Base interactions energy: -247.542 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.089 local terms energy: -154.872728 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -26.167 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: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -324.118039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.118039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.118039 (E_RNA) where: Base-Base interactions energy: -170.855 where: short stacking energy: -98.490 Base-Backbone interact. energy: 2.626 local terms energy: -155.889213 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -18.887 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: 380 Temperature: 1.350000 Total energy: -224.860439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.860439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.860439 (E_RNA) where: Base-Base interactions energy: -85.592 where: short stacking energy: -75.733 Base-Backbone interact. energy: 6.029 local terms energy: -145.298158 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -14.113 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: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -752.021690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.021690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.021690 (E_RNA) where: Base-Base interactions energy: -513.107 where: short stacking energy: -232.044 Base-Backbone interact. energy: 3.016 local terms energy: -241.930948 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -769.352674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.352674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.352674 (E_RNA) where: Base-Base interactions energy: -537.524 where: short stacking energy: -240.038 Base-Backbone interact. energy: 0.795 local terms energy: -232.623157 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -75.808 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -701.660105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.660105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.660105 (E_RNA) where: Base-Base interactions energy: -467.984 where: short stacking energy: -227.077 Base-Backbone interact. energy: -0.748 local terms energy: -232.928213 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -36.024 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: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -670.707287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.707287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.707287 (E_RNA) where: Base-Base interactions energy: -447.877 where: short stacking energy: -202.649 Base-Backbone interact. energy: -0.218 local terms energy: -222.612497 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -54.080 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -604.991676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.991676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.991676 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -192.240 Base-Backbone interact. energy: -2.107 local terms energy: -199.190722 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -55.334 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: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -527.788977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.788977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.788977 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -169.023 Base-Backbone interact. energy: -1.304 local terms energy: -174.634488 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -37.720 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: 381 Temperature: 1.200000 Total energy: -418.348365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.348365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.348365 (E_RNA) where: Base-Base interactions energy: -253.232 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.326 local terms energy: -164.790553 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -386.536964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.536964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.536964 (E_RNA) where: Base-Base interactions energy: -218.919 where: short stacking energy: -99.941 Base-Backbone interact. energy: -0.056 local terms energy: -167.562326 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -325.014157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.014157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.014157 (E_RNA) where: Base-Base interactions energy: -179.278 where: short stacking energy: -99.786 Base-Backbone interact. energy: 0.103 local terms energy: -145.839110 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -14.042 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: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -203.972172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.972172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.972172 (E_RNA) where: Base-Base interactions energy: -65.115 where: short stacking energy: -59.286 Base-Backbone interact. energy: 0.212 local terms energy: -139.068849 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -21.193 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: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -780.190710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.190710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.190710 (E_RNA) where: Base-Base interactions energy: -537.995 where: short stacking energy: -244.254 Base-Backbone interact. energy: -1.212 local terms energy: -240.984457 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -75.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -740.507707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.507707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.507707 (E_RNA) where: Base-Base interactions energy: -502.306 where: short stacking energy: -229.423 Base-Backbone interact. energy: -1.390 local terms energy: -236.811651 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -696.036344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.036344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.036344 (E_RNA) where: Base-Base interactions energy: -468.985 where: short stacking energy: -210.312 Base-Backbone interact. energy: -0.024 local terms energy: -227.027173 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -28.542 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: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -708.922719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.922719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.922719 (E_RNA) where: Base-Base interactions energy: -473.099 where: short stacking energy: -230.467 Base-Backbone interact. energy: -0.678 local terms energy: -235.146114 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -591.474943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.474943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.474943 (E_RNA) where: Base-Base interactions energy: -387.298 where: short stacking energy: -179.535 Base-Backbone interact. energy: -2.930 local terms energy: -201.247207 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -46.338 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -556.663416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663416 (E_RNA) where: Base-Base interactions energy: -354.427 where: short stacking energy: -173.021 Base-Backbone interact. energy: -1.841 local terms energy: -200.396281 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -45.077 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -506.900857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.900857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.900857 (E_RNA) where: Base-Base interactions energy: -325.840 where: short stacking energy: -166.876 Base-Backbone interact. energy: -1.530 local terms energy: -179.530595 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -37.001 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -375.908710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.908710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.908710 (E_RNA) where: Base-Base interactions energy: -199.059 where: short stacking energy: -121.222 Base-Backbone interact. energy: 0.341 local terms energy: -177.190426 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -26.407 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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -223.999249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.999249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.999249 (E_RNA) where: Base-Base interactions energy: -99.247 where: short stacking energy: -80.418 Base-Backbone interact. energy: -1.779 local terms energy: -122.973228 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -298.280077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.280077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.280077 (E_RNA) where: Base-Base interactions energy: -170.133 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.630 local terms energy: -127.517662 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -783.033798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.033798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.033798 (E_RNA) where: Base-Base interactions energy: -541.060 where: short stacking energy: -257.534 Base-Backbone interact. energy: -0.928 local terms energy: -241.045303 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -70.014 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -747.694338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.694338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.694338 (E_RNA) where: Base-Base interactions energy: -515.003 where: short stacking energy: -242.508 Base-Backbone interact. energy: -0.759 local terms energy: -231.932476 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -708.822455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.822455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.822455 (E_RNA) where: Base-Base interactions energy: -466.772 where: short stacking energy: -217.824 Base-Backbone interact. energy: -1.873 local terms energy: -240.177243 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -65.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -717.582160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.582160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.582160 (E_RNA) where: Base-Base interactions energy: -495.340 where: short stacking energy: -234.670 Base-Backbone interact. energy: -0.039 local terms energy: -222.203469 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -576.921253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921253 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -178.063 Base-Backbone interact. energy: 0.529 local terms energy: -197.714606 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -509.294604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.294604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.294604 (E_RNA) where: Base-Base interactions energy: -319.414 where: short stacking energy: -169.263 Base-Backbone interact. energy: 0.230 local terms energy: -190.110422 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -33.376 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -477.730877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.730877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.730877 (E_RNA) where: Base-Base interactions energy: -311.809 where: short stacking energy: -146.754 Base-Backbone interact. energy: -1.074 local terms energy: -164.847942 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -30.073 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -391.858305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.858305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.858305 (E_RNA) where: Base-Base interactions energy: -221.194 where: short stacking energy: -134.585 Base-Backbone interact. energy: 0.340 local terms energy: -171.004934 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -225.506387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.506387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.506387 (E_RNA) where: Base-Base interactions energy: -95.518 where: short stacking energy: -62.025 Base-Backbone interact. energy: -1.915 local terms energy: -128.072860 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -2.093 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: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -304.948221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.948221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.948221 (E_RNA) where: Base-Base interactions energy: -154.665 where: short stacking energy: -87.115 Base-Backbone interact. energy: -0.715 local terms energy: -149.567608 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -23.866 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: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -778.717790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.717790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.717790 (E_RNA) where: Base-Base interactions energy: -535.536 where: short stacking energy: -240.671 Base-Backbone interact. energy: -0.426 local terms energy: -242.756448 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -72.938 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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -722.784296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.784296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.784296 (E_RNA) where: Base-Base interactions energy: -497.225 where: short stacking energy: -220.714 Base-Backbone interact. energy: -1.706 local terms energy: -223.852927 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -701.724790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.724790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.724790 (E_RNA) where: Base-Base interactions energy: -462.783 where: short stacking energy: -207.841 Base-Backbone interact. energy: -0.956 local terms energy: -237.986105 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -62.606 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: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -694.534365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.534365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.534365 (E_RNA) where: Base-Base interactions energy: -477.635 where: short stacking energy: -225.244 Base-Backbone interact. energy: -0.024 local terms energy: -216.875447 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -67.007 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -647.161604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.161604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.161604 (E_RNA) where: Base-Base interactions energy: -448.077 where: short stacking energy: -204.717 Base-Backbone interact. energy: -0.960 local terms energy: -198.125502 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -53.270 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -516.312043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.312043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.312043 (E_RNA) where: Base-Base interactions energy: -319.688 where: short stacking energy: -171.566 Base-Backbone interact. energy: -1.142 local terms energy: -195.482080 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -43.356 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -490.513513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.513513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.513513 (E_RNA) where: Base-Base interactions energy: -310.498 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.331 local terms energy: -179.684278 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -417.718671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.718671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.718671 (E_RNA) where: Base-Base interactions energy: -245.992 where: short stacking energy: -116.472 Base-Backbone interact. energy: -0.891 local terms energy: -170.835314 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -350.672526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.672526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.672526 (E_RNA) where: Base-Base interactions energy: -200.429 where: short stacking energy: -101.157 Base-Backbone interact. energy: 0.745 local terms energy: -150.989085 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -25.143 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -201.900718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.900718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.900718 (E_RNA) where: Base-Base interactions energy: -66.539 where: short stacking energy: -55.103 Base-Backbone interact. energy: -0.889 local terms energy: -134.473138 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: 2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -790.684596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.684596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.684596 (E_RNA) where: Base-Base interactions energy: -535.171 where: short stacking energy: -258.665 Base-Backbone interact. energy: -2.111 local terms energy: -253.402901 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -74.637 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -726.565227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.565227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.565227 (E_RNA) where: Base-Base interactions energy: -490.555 where: short stacking energy: -218.446 Base-Backbone interact. energy: -0.732 local terms energy: -235.277990 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -733.432566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.432566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.432566 (E_RNA) where: Base-Base interactions energy: -500.092 where: short stacking energy: -238.831 Base-Backbone interact. energy: -0.726 local terms energy: -232.614679 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -711.426914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.426914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.426914 (E_RNA) where: Base-Base interactions energy: -479.858 where: short stacking energy: -223.938 Base-Backbone interact. energy: 0.313 local terms energy: -231.882353 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -61.710 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -652.853610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.853610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.853610 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -212.886 Base-Backbone interact. energy: 0.258 local terms energy: -210.739364 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -59.788 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -509.029854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.029854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.029854 (E_RNA) where: Base-Base interactions energy: -322.410 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.365 local terms energy: -186.255410 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -41.428 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: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -498.085073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.085073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.085073 (E_RNA) where: Base-Base interactions energy: -301.078 where: short stacking energy: -149.270 Base-Backbone interact. energy: 1.633 local terms energy: -198.640297 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -388.207749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.207749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.207749 (E_RNA) where: Base-Base interactions energy: -224.989 where: short stacking energy: -113.932 Base-Backbone interact. energy: 0.631 local terms energy: -163.849580 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -17.736 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: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -347.754895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.754895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.754895 (E_RNA) where: Base-Base interactions energy: -195.441 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.824 local terms energy: -151.490253 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -13.813 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: 385 Temperature: 1.350000 Total energy: -201.394609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.394609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.394609 (E_RNA) where: Base-Base interactions energy: -83.403 where: short stacking energy: -63.525 Base-Backbone interact. energy: -2.496 local terms energy: -115.495390 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: 11.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -785.061721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.061721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.061721 (E_RNA) where: Base-Base interactions energy: -534.040 where: short stacking energy: -257.277 Base-Backbone interact. energy: -1.557 local terms energy: -249.464635 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -71.036 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -721.356036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.356036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.356036 (E_RNA) where: Base-Base interactions energy: -492.767 where: short stacking energy: -221.251 Base-Backbone interact. energy: -0.506 local terms energy: -228.083510 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -732.019622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.019622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.019622 (E_RNA) where: Base-Base interactions energy: -495.379 where: short stacking energy: -209.616 Base-Backbone interact. energy: -2.069 local terms energy: -234.572392 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -59.057 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -708.392025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.392025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.392025 (E_RNA) where: Base-Base interactions energy: -484.645 where: short stacking energy: -216.913 Base-Backbone interact. energy: -1.321 local terms energy: -222.426117 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -62.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -666.976122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.976122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.976122 (E_RNA) where: Base-Base interactions energy: -453.518 where: short stacking energy: -211.164 Base-Backbone interact. energy: -0.487 local terms energy: -212.971727 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -57.570 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -520.897571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.897571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.897571 (E_RNA) where: Base-Base interactions energy: -334.905 where: short stacking energy: -176.302 Base-Backbone interact. energy: -0.109 local terms energy: -185.883355 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -46.784 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -503.104803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.104803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.104803 (E_RNA) where: Base-Base interactions energy: -325.806 where: short stacking energy: -158.272 Base-Backbone interact. energy: 0.518 local terms energy: -177.817234 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -35.281 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: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -393.025914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.025914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.025914 (E_RNA) where: Base-Base interactions energy: -225.570 where: short stacking energy: -127.709 Base-Backbone interact. energy: 0.040 local terms energy: -167.496299 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -21.539 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: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -317.452306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.452306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.452306 (E_RNA) where: Base-Base interactions energy: -173.358 where: short stacking energy: -105.729 Base-Backbone interact. energy: -0.538 local terms energy: -143.555947 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -11.148 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -228.562539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.562539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.562539 (E_RNA) where: Base-Base interactions energy: -105.479 where: short stacking energy: -68.801 Base-Backbone interact. energy: -1.488 local terms energy: -121.596040 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -7.066 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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -791.198530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.198530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.198530 (E_RNA) where: Base-Base interactions energy: -532.110 where: short stacking energy: -252.048 Base-Backbone interact. energy: -0.007 local terms energy: -259.080757 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -74.383 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -722.584029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.584029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.584029 (E_RNA) where: Base-Base interactions energy: -482.932 where: short stacking energy: -219.771 Base-Backbone interact. energy: -2.715 local terms energy: -236.937232 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -66.713 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -728.202392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.202392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.202392 (E_RNA) where: Base-Base interactions energy: -502.379 where: short stacking energy: -219.589 Base-Backbone interact. energy: -0.698 local terms energy: -225.125092 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -57.565 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: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -711.176936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.176936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.176936 (E_RNA) where: Base-Base interactions energy: -481.100 where: short stacking energy: -210.856 Base-Backbone interact. energy: -0.265 local terms energy: -229.811716 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -60.279 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -614.469190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.469190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.469190 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -199.913 Base-Backbone interact. energy: -0.525 local terms energy: -200.686947 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -51.818 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: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -569.323950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.323950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323950 (E_RNA) where: Base-Base interactions energy: -375.350 where: short stacking energy: -183.321 Base-Backbone interact. energy: -1.818 local terms energy: -192.156149 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -477.103985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.103985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.103985 (E_RNA) where: Base-Base interactions energy: -279.634 where: short stacking energy: -143.802 Base-Backbone interact. energy: -1.944 local terms energy: -195.526316 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -35.605 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -398.629738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.629738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.629738 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.776 local terms energy: -175.621884 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -296.065266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.065266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.065266 (E_RNA) where: Base-Base interactions energy: -163.885 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.462 local terms energy: -131.717931 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -5.497 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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -203.849174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.849174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.849174 (E_RNA) where: Base-Base interactions energy: -86.230 where: short stacking energy: -71.704 Base-Backbone interact. energy: -1.458 local terms energy: -116.161027 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -16.081 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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -794.315044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.315044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.315044 (E_RNA) where: Base-Base interactions energy: -534.512 where: short stacking energy: -243.244 Base-Backbone interact. energy: 0.801 local terms energy: -260.604087 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -78.432 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -733.206956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.206956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.206956 (E_RNA) where: Base-Base interactions energy: -498.944 where: short stacking energy: -232.965 Base-Backbone interact. energy: -0.343 local terms energy: -233.920071 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -70.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -734.016425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.016425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.016425 (E_RNA) where: Base-Base interactions energy: -491.804 where: short stacking energy: -233.818 Base-Backbone interact. energy: -1.257 local terms energy: -240.955062 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -64.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -716.343445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.343445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.343445 (E_RNA) where: Base-Base interactions energy: -494.187 where: short stacking energy: -220.088 Base-Backbone interact. energy: -0.737 local terms energy: -221.419789 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -62.911 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -624.036936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.036936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.036936 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -194.909 Base-Backbone interact. energy: 0.310 local terms energy: -187.540518 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.853 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: 388 Temperature: 1.150000 Total energy: -544.781726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.781726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781726 (E_RNA) where: Base-Base interactions energy: -360.930 where: short stacking energy: -178.862 Base-Backbone interact. energy: 0.068 local terms energy: -183.920341 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -507.006460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.006460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.006460 (E_RNA) where: Base-Base interactions energy: -329.777 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.563 local terms energy: -176.666361 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -406.333681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.333681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.333681 (E_RNA) where: Base-Base interactions energy: -232.980 where: short stacking energy: -139.972 Base-Backbone interact. energy: -0.793 local terms energy: -172.560892 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -27.474 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -333.879061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.879061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.879061 (E_RNA) where: Base-Base interactions energy: -192.728 where: short stacking energy: -97.208 Base-Backbone interact. energy: -0.112 local terms energy: -141.038458 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -8.634 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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -219.306762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.306762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.306762 (E_RNA) where: Base-Base interactions energy: -97.394 where: short stacking energy: -69.962 Base-Backbone interact. energy: -0.567 local terms energy: -121.345892 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: 7.925 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -789.849051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.849051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.849051 (E_RNA) where: Base-Base interactions energy: -535.701 where: short stacking energy: -253.238 Base-Backbone interact. energy: -0.673 local terms energy: -253.475318 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -70.287 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -727.111322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.111322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.111322 (E_RNA) where: Base-Base interactions energy: -489.540 where: short stacking energy: -231.250 Base-Backbone interact. energy: -0.698 local terms energy: -236.872990 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -70.192 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: 389 Temperature: 1.000000 Total energy: -720.813252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.813252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.813252 (E_RNA) where: Base-Base interactions energy: -494.715 where: short stacking energy: -215.834 Base-Backbone interact. energy: -1.095 local terms energy: -225.003266 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -66.528 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -689.282881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.282881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.282881 (E_RNA) where: Base-Base interactions energy: -471.467 where: short stacking energy: -207.144 Base-Backbone interact. energy: -0.774 local terms energy: -217.041287 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -612.008652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.008652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.008652 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -186.214 Base-Backbone interact. energy: -0.649 local terms energy: -198.471355 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -47.458 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -550.257549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.257549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.257549 (E_RNA) where: Base-Base interactions energy: -368.197 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.457 local terms energy: -181.603639 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -43.622 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -506.682120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.682120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.682120 (E_RNA) where: Base-Base interactions energy: -318.056 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.436 local terms energy: -188.189556 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -36.363 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -410.635104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.635104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.635104 (E_RNA) where: Base-Base interactions energy: -233.089 where: short stacking energy: -123.247 Base-Backbone interact. energy: -1.154 local terms energy: -176.392786 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -317.936215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.936215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.936215 (E_RNA) where: Base-Base interactions energy: -185.531 where: short stacking energy: -94.050 Base-Backbone interact. energy: -1.157 local terms energy: -131.247553 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -2.059 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: 389 Temperature: 1.350000 Total energy: -207.029913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.029913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.029913 (E_RNA) where: Base-Base interactions energy: -81.995 where: short stacking energy: -63.119 Base-Backbone interact. energy: 5.115 local terms energy: -130.149793 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: 4.213 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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -789.797332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.797332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.797332 (E_RNA) where: Base-Base interactions energy: -538.583 where: short stacking energy: -250.193 Base-Backbone interact. energy: -0.491 local terms energy: -250.722476 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -718.306614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.306614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.306614 (E_RNA) where: Base-Base interactions energy: -485.491 where: short stacking energy: -217.947 Base-Backbone interact. energy: -1.186 local terms energy: -231.629473 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -731.251498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.251498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.251498 (E_RNA) where: Base-Base interactions energy: -494.146 where: short stacking energy: -230.951 Base-Backbone interact. energy: -3.652 local terms energy: -233.453744 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -32.916 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -690.153578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.153578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.153578 (E_RNA) where: Base-Base interactions energy: -473.387 where: short stacking energy: -221.563 Base-Backbone interact. energy: -0.032 local terms energy: -216.735019 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -58.678 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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -672.860924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.860924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.860924 (E_RNA) where: Base-Base interactions energy: -475.086 where: short stacking energy: -198.386 Base-Backbone interact. energy: -1.686 local terms energy: -196.089867 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -53.688 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -542.332904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.332904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.332904 (E_RNA) where: Base-Base interactions energy: -340.163 where: short stacking energy: -178.645 Base-Backbone interact. energy: 0.010 local terms energy: -202.180630 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -44.477 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -495.698106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.698106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.698106 (E_RNA) where: Base-Base interactions energy: -318.216 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.144 local terms energy: -177.338140 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -40.357 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: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -385.555490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.555490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.555490 (E_RNA) where: Base-Base interactions energy: -214.420 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.848 local terms energy: -170.287798 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -17.569 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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -323.841791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.841791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.841791 (E_RNA) where: Base-Base interactions energy: -180.452 where: short stacking energy: -96.846 Base-Backbone interact. energy: -1.373 local terms energy: -142.016525 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -7.378 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -188.537879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.537879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.537879 (E_RNA) where: Base-Base interactions energy: -53.022 where: short stacking energy: -48.885 Base-Backbone interact. energy: -0.876 local terms energy: -134.640357 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: 3.913 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -789.272588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.272588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.272588 (E_RNA) where: Base-Base interactions energy: -530.574 where: short stacking energy: -231.925 Base-Backbone interact. energy: -0.311 local terms energy: -258.387672 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -720.949138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.949138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.949138 (E_RNA) where: Base-Base interactions energy: -468.020 where: short stacking energy: -217.295 Base-Backbone interact. energy: -0.984 local terms energy: -251.945497 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -59.413 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -729.684983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.684983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.684983 (E_RNA) where: Base-Base interactions energy: -483.184 where: short stacking energy: -226.718 Base-Backbone interact. energy: -0.036 local terms energy: -246.464556 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -709.984468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.984468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.984468 (E_RNA) where: Base-Base interactions energy: -485.010 where: short stacking energy: -201.300 Base-Backbone interact. energy: -0.469 local terms energy: -224.505958 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -658.387517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.387517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.387517 (E_RNA) where: Base-Base interactions energy: -440.751 where: short stacking energy: -197.372 Base-Backbone interact. energy: -1.710 local terms energy: -215.926665 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -58.139 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -503.827811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.827811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.827811 (E_RNA) where: Base-Base interactions energy: -327.934 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.739 local terms energy: -175.154731 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -35.864 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: 391 Temperature: 1.200000 Total energy: -481.639858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.639858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.639858 (E_RNA) where: Base-Base interactions energy: -306.142 where: short stacking energy: -162.894 Base-Backbone interact. energy: 0.920 local terms energy: -176.417977 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -414.996037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.996037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.996037 (E_RNA) where: Base-Base interactions energy: -257.844 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.939 local terms energy: -156.213458 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -292.429109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.429109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.429109 (E_RNA) where: Base-Base interactions energy: -140.313 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.097 local terms energy: -152.019263 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -8.826 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: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -207.883514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.883514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.883514 (E_RNA) where: Base-Base interactions energy: -82.065 where: short stacking energy: -64.020 Base-Backbone interact. energy: 1.626 local terms energy: -127.444270 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -790.701369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.701369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.701369 (E_RNA) where: Base-Base interactions energy: -551.548 where: short stacking energy: -254.698 Base-Backbone interact. energy: 0.405 local terms energy: -239.557955 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -76.107 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -712.801636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.801636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.801636 (E_RNA) where: Base-Base interactions energy: -479.856 where: short stacking energy: -221.308 Base-Backbone interact. energy: -0.533 local terms energy: -232.412363 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -60.231 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: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -734.466556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.466556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.466556 (E_RNA) where: Base-Base interactions energy: -494.776 where: short stacking energy: -225.941 Base-Backbone interact. energy: -1.196 local terms energy: -238.494562 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -69.299 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -715.441972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.441972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.441972 (E_RNA) where: Base-Base interactions energy: -492.483 where: short stacking energy: -218.600 Base-Backbone interact. energy: -1.748 local terms energy: -221.211601 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -59.321 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: 392 Temperature: 1.100000 Total energy: -666.069916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.069916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.069916 (E_RNA) where: Base-Base interactions energy: -443.586 where: short stacking energy: -186.900 Base-Backbone interact. energy: -1.577 local terms energy: -220.907047 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -28.099 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -506.987248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.987248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.987248 (E_RNA) where: Base-Base interactions energy: -315.893 where: short stacking energy: -164.102 Base-Backbone interact. energy: 1.199 local terms energy: -192.293621 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -52.429 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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -492.649633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.649633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.649633 (E_RNA) where: Base-Base interactions energy: -312.367 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.357 local terms energy: -179.925641 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -37.125 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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -363.242756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.242756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.242756 (E_RNA) where: Base-Base interactions energy: -205.268 where: short stacking energy: -106.749 Base-Backbone interact. energy: -1.543 local terms energy: -156.431757 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -19.786 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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -280.978516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.978516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.978516 (E_RNA) where: Base-Base interactions energy: -138.853 where: short stacking energy: -92.347 Base-Backbone interact. energy: -0.138 local terms energy: -141.988010 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -204.963324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.963324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.963324 (E_RNA) where: Base-Base interactions energy: -73.943 where: short stacking energy: -60.883 Base-Backbone interact. energy: 1.798 local terms energy: -132.819075 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -14.538 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -780.627685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.627685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.627685 (E_RNA) where: Base-Base interactions energy: -529.182 where: short stacking energy: -253.890 Base-Backbone interact. energy: -2.067 local terms energy: -249.379012 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -73.692 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -760.309725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.309725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.309725 (E_RNA) where: Base-Base interactions energy: -516.945 where: short stacking energy: -236.670 Base-Backbone interact. energy: -1.266 local terms energy: -242.098481 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -68.145 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -704.320762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.320762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.320762 (E_RNA) where: Base-Base interactions energy: -471.712 where: short stacking energy: -231.500 Base-Backbone interact. energy: -0.838 local terms energy: -231.770055 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -60.498 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: 393 Temperature: 1.050000 Total energy: -706.440647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.440647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.440647 (E_RNA) where: Base-Base interactions energy: -486.470 where: short stacking energy: -196.965 Base-Backbone interact. energy: -1.667 local terms energy: -218.303313 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -656.076785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.076785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.076785 (E_RNA) where: Base-Base interactions energy: -454.674 where: short stacking energy: -197.732 Base-Backbone interact. energy: 1.866 local terms energy: -203.269658 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.650 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: 393 Temperature: 1.150000 Total energy: -485.698759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.698759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.698759 (E_RNA) where: Base-Base interactions energy: -301.199 where: short stacking energy: -137.553 Base-Backbone interact. energy: -1.766 local terms energy: -182.733621 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -29.674 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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -500.497181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.497181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.497181 (E_RNA) where: Base-Base interactions energy: -317.676 where: short stacking energy: -144.022 Base-Backbone interact. energy: -1.936 local terms energy: -180.885478 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -390.144485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.144485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.144485 (E_RNA) where: Base-Base interactions energy: -220.055 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.355 local terms energy: -169.734400 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -30.055 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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -331.746616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.746616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.746616 (E_RNA) where: Base-Base interactions energy: -168.077 where: short stacking energy: -94.394 Base-Backbone interact. energy: -1.252 local terms energy: -162.417776 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -257.614088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.614088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.614088 (E_RNA) where: Base-Base interactions energy: -120.720 where: short stacking energy: -67.371 Base-Backbone interact. energy: 0.684 local terms energy: -137.578598 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: 2.324 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: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -799.844665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.844665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.844665 (E_RNA) where: Base-Base interactions energy: -547.062 where: short stacking energy: -256.236 Base-Backbone interact. energy: -0.921 local terms energy: -251.861280 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -78.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -739.601618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.601618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.601618 (E_RNA) where: Base-Base interactions energy: -508.590 where: short stacking energy: -219.768 Base-Backbone interact. energy: -0.519 local terms energy: -230.492621 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -716.010435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.010435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.010435 (E_RNA) where: Base-Base interactions energy: -482.111 where: short stacking energy: -227.645 Base-Backbone interact. energy: -1.271 local terms energy: -232.629204 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -687.279881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.279881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.279881 (E_RNA) where: Base-Base interactions energy: -466.844 where: short stacking energy: -208.833 Base-Backbone interact. energy: -2.653 local terms energy: -217.782435 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -621.209488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.209488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.209488 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -174.400 Base-Backbone interact. energy: 0.964 local terms energy: -211.738971 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -49.552 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: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -477.525676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.525676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.525676 (E_RNA) where: Base-Base interactions energy: -300.012 where: short stacking energy: -170.137 Base-Backbone interact. energy: -1.160 local terms energy: -176.353810 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -518.229796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.229796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229796 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -146.110 Base-Backbone interact. energy: -1.413 local terms energy: -181.419296 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -45.096 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -409.959701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.959701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.959701 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -144.041 Base-Backbone interact. energy: -1.447 local terms energy: -164.897479 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -330.772246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.772246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.772246 (E_RNA) where: Base-Base interactions energy: -187.054 where: short stacking energy: -89.536 Base-Backbone interact. energy: 1.072 local terms energy: -144.790106 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -8.295 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -206.760690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.760690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.760690 (E_RNA) where: Base-Base interactions energy: -79.091 where: short stacking energy: -56.889 Base-Backbone interact. energy: -0.352 local terms energy: -127.318567 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: 3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -789.924551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.924551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.924551 (E_RNA) where: Base-Base interactions energy: -544.034 where: short stacking energy: -247.899 Base-Backbone interact. energy: -0.380 local terms energy: -245.509756 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -72.589 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: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -761.850648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.850648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.850648 (E_RNA) where: Base-Base interactions energy: -511.608 where: short stacking energy: -236.542 Base-Backbone interact. energy: 0.716 local terms energy: -250.957987 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -66.316 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -720.903635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.903635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.903635 (E_RNA) where: Base-Base interactions energy: -491.483 where: short stacking energy: -224.828 Base-Backbone interact. energy: 2.167 local terms energy: -231.587857 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -681.931211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.931211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.931211 (E_RNA) where: Base-Base interactions energy: -469.624 where: short stacking energy: -207.702 Base-Backbone interact. energy: -0.455 local terms energy: -211.853061 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -53.285 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -622.044124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.044124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.044124 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -189.392 Base-Backbone interact. energy: -0.715 local terms energy: -194.476573 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -47.954 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -542.041158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.041158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041158 (E_RNA) where: Base-Base interactions energy: -333.993 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.170 local terms energy: -207.877517 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -472.835976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.835976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835976 (E_RNA) where: Base-Base interactions energy: -284.893 where: short stacking energy: -134.866 Base-Backbone interact. energy: -0.125 local terms energy: -187.817317 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -33.858 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -420.179281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.179281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.179281 (E_RNA) where: Base-Base interactions energy: -248.912 where: short stacking energy: -139.174 Base-Backbone interact. energy: 2.182 local terms energy: -173.449822 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -27.024 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: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -310.753067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.753067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.753067 (E_RNA) where: Base-Base interactions energy: -191.388 where: short stacking energy: -85.784 Base-Backbone interact. energy: -1.152 local terms energy: -118.212526 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -4.962 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -205.481524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.481524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.481524 (E_RNA) where: Base-Base interactions energy: -70.789 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.911 local terms energy: -133.781636 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: 7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -786.099523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.099523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.099523 (E_RNA) where: Base-Base interactions energy: -530.242 where: short stacking energy: -240.785 Base-Backbone interact. energy: -0.535 local terms energy: -255.322946 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -74.975 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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -759.939266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.939266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.939266 (E_RNA) where: Base-Base interactions energy: -509.394 where: short stacking energy: -243.794 Base-Backbone interact. energy: 0.614 local terms energy: -251.159849 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -68.970 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -705.708018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.708018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.708018 (E_RNA) where: Base-Base interactions energy: -491.064 where: short stacking energy: -230.647 Base-Backbone interact. energy: -1.344 local terms energy: -213.300380 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -692.998226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.998226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.998226 (E_RNA) where: Base-Base interactions energy: -477.677 where: short stacking energy: -215.369 Base-Backbone interact. energy: -0.702 local terms energy: -214.619359 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -66.900 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -646.951853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.951853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.951853 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -207.717 Base-Backbone interact. energy: -1.935 local terms energy: -212.813010 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -523.185424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.185424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.185424 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.857 local terms energy: -195.277545 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -45.192 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -507.329026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.329026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.329026 (E_RNA) where: Base-Base interactions energy: -300.025 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.071 local terms energy: -207.232293 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -43.220 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -402.250001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.250001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.250001 (E_RNA) where: Base-Base interactions energy: -237.925 where: short stacking energy: -116.295 Base-Backbone interact. energy: -1.243 local terms energy: -163.081836 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -309.926524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.926524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.926524 (E_RNA) where: Base-Base interactions energy: -151.614 where: short stacking energy: -70.491 Base-Backbone interact. energy: -0.962 local terms energy: -157.351101 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -201.834464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.834464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.834464 (E_RNA) where: Base-Base interactions energy: -65.996 where: short stacking energy: -57.830 Base-Backbone interact. energy: -0.028 local terms energy: -135.810546 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: 4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -800.568492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.568492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.568492 (E_RNA) where: Base-Base interactions energy: -535.891 where: short stacking energy: -247.426 Base-Backbone interact. energy: -0.182 local terms energy: -264.495636 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -757.484082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.484082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.484082 (E_RNA) where: Base-Base interactions energy: -512.039 where: short stacking energy: -240.863 Base-Backbone interact. energy: -0.703 local terms energy: -244.741351 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -71.022 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -737.830734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.830734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.830734 (E_RNA) where: Base-Base interactions energy: -501.241 where: short stacking energy: -239.826 Base-Backbone interact. energy: -0.039 local terms energy: -236.550996 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -26.221 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -689.445725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.445725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.445725 (E_RNA) where: Base-Base interactions energy: -476.369 where: short stacking energy: -208.535 Base-Backbone interact. energy: 0.721 local terms energy: -213.797430 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -51.723 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: 397 Temperature: 1.100000 Total energy: -607.243234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.243234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.243234 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -205.801 Base-Backbone interact. energy: -0.639 local terms energy: -210.841710 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -54.038 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -521.950818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.950818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.950818 (E_RNA) where: Base-Base interactions energy: -330.892 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.836 local terms energy: -190.223384 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -514.482191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.482191 (E_RNA) where: Base-Base interactions energy: -326.795 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.377 local terms energy: -187.310023 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -417.722745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.722745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.722745 (E_RNA) where: Base-Base interactions energy: -244.780 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.432 local terms energy: -172.511056 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -19.794 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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -305.367257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.367257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.367257 (E_RNA) where: Base-Base interactions energy: -163.074 where: short stacking energy: -73.403 Base-Backbone interact. energy: -0.766 local terms energy: -141.527886 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -212.281923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.281923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.281923 (E_RNA) where: Base-Base interactions energy: -64.599 where: short stacking energy: -60.753 Base-Backbone interact. energy: 3.071 local terms energy: -150.754315 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -3.575 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -791.405260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.405260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.405260 (E_RNA) where: Base-Base interactions energy: -543.575 where: short stacking energy: -249.737 Base-Backbone interact. energy: -0.698 local terms energy: -247.132384 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -74.590 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -747.719216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.719216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.719216 (E_RNA) where: Base-Base interactions energy: -497.778 where: short stacking energy: -225.659 Base-Backbone interact. energy: 0.447 local terms energy: -250.388572 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -66.087 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: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -745.337785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.337785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.337785 (E_RNA) where: Base-Base interactions energy: -514.836 where: short stacking energy: -246.964 Base-Backbone interact. energy: -0.298 local terms energy: -230.203795 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -66.684 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -679.355580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.355580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.355580 (E_RNA) where: Base-Base interactions energy: -462.187 where: short stacking energy: -200.803 Base-Backbone interact. energy: -0.561 local terms energy: -216.607785 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -574.738155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.738155 (E_RNA) where: Base-Base interactions energy: -362.477 where: short stacking energy: -160.020 Base-Backbone interact. energy: 0.217 local terms energy: -212.478422 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -38.851 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -518.367849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.367849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367849 (E_RNA) where: Base-Base interactions energy: -321.709 where: short stacking energy: -166.236 Base-Backbone interact. energy: 2.308 local terms energy: -198.966048 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -44.543 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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -502.873300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.873300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.873300 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -148.092 Base-Backbone interact. energy: -1.489 local terms energy: -179.593114 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -401.939785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.939785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.939785 (E_RNA) where: Base-Base interactions energy: -243.575 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.732 local terms energy: -157.633147 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -31.630 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: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -322.693445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.693445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.693445 (E_RNA) where: Base-Base interactions energy: -183.146 where: short stacking energy: -97.112 Base-Backbone interact. energy: -1.016 local terms energy: -138.530725 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -12.097 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -212.837070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.837070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.837070 (E_RNA) where: Base-Base interactions energy: -90.944 where: short stacking energy: -68.819 Base-Backbone interact. energy: -0.509 local terms energy: -121.384150 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -0.355 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: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -772.729934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.729934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.729934 (E_RNA) where: Base-Base interactions energy: -525.305 where: short stacking energy: -238.941 Base-Backbone interact. energy: 0.814 local terms energy: -248.238797 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -75.575 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: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -752.455256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.455256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.455256 (E_RNA) where: Base-Base interactions energy: -504.812 where: short stacking energy: -239.907 Base-Backbone interact. energy: -0.691 local terms energy: -246.952057 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -70.211 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: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -721.957981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.957981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.957981 (E_RNA) where: Base-Base interactions energy: -489.821 where: short stacking energy: -230.814 Base-Backbone interact. energy: -0.874 local terms energy: -231.262566 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -67.085 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: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -679.694456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.694456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.694456 (E_RNA) where: Base-Base interactions energy: -457.945 where: short stacking energy: -201.108 Base-Backbone interact. energy: -1.444 local terms energy: -220.305960 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -54.536 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -602.023270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.023270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023270 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -175.346 Base-Backbone interact. energy: -1.109 local terms energy: -197.333904 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -485.971217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.971217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.971217 (E_RNA) where: Base-Base interactions energy: -297.756 where: short stacking energy: -160.461 Base-Backbone interact. energy: -1.462 local terms energy: -186.753694 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -38.746 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: 399 Temperature: 1.200000 Total energy: -513.467152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.467152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467152 (E_RNA) where: Base-Base interactions energy: -313.721 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.656 local terms energy: -199.089933 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -40.294 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -415.344437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.344437 (E_RNA) where: Base-Base interactions energy: -228.006 where: short stacking energy: -123.766 Base-Backbone interact. energy: -0.310 local terms energy: -187.027832 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -31.759 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -303.320262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.320262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.320262 (E_RNA) where: Base-Base interactions energy: -143.820 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.284 local terms energy: -159.216320 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -7.083 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -205.584595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.584595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.584595 (E_RNA) where: Base-Base interactions energy: -68.932 where: short stacking energy: -61.442 Base-Backbone interact. energy: -0.314 local terms energy: -136.338521 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -7.099 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: 400 Temperature: 0.900000 Total energy: -788.986762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.986762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.986762 (E_RNA) where: Base-Base interactions energy: -541.589 where: short stacking energy: -273.823 Base-Backbone interact. energy: -0.889 local terms energy: -246.508780 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -76.638 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: 400 Temperature: 0.950000 Total energy: -771.906363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.906363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.906363 (E_RNA) where: Base-Base interactions energy: -513.891 where: short stacking energy: -236.290 Base-Backbone interact. energy: -1.583 local terms energy: -256.432197 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -72.672 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: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -736.163562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.163562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.163562 (E_RNA) where: Base-Base interactions energy: -500.822 where: short stacking energy: -241.229 Base-Backbone interact. energy: -0.948 local terms energy: -234.393353 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -74.153 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -675.311112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.311112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.311112 (E_RNA) where: Base-Base interactions energy: -454.958 where: short stacking energy: -197.784 Base-Backbone interact. energy: -1.179 local terms energy: -219.174471 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -53.267 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: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -629.474485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.474485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.474485 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -195.970 Base-Backbone interact. energy: -2.149 local terms energy: -220.850124 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -58.106 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: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -503.505105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.505105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.505105 (E_RNA) where: Base-Base interactions energy: -307.662 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.307 local terms energy: -195.535458 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -34.277 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: 400 Temperature: 1.200000 Total energy: -523.758670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.758670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.758670 (E_RNA) where: Base-Base interactions energy: -337.623 where: short stacking energy: -163.894 Base-Backbone interact. energy: -1.704 local terms energy: -184.431114 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -41.151 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -388.307339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.307339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.307339 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -129.693 Base-Backbone interact. energy: -0.776 local terms energy: -157.662505 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -295.448061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.448061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.448061 (E_RNA) where: Base-Base interactions energy: -163.873 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.729 local terms energy: -130.846438 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -210.588403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.588403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.588403 (E_RNA) where: Base-Base interactions energy: -73.080 where: short stacking energy: -70.189 Base-Backbone interact. energy: 2.073 local terms energy: -139.581768 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -775.720515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.720515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.720515 (E_RNA) where: Base-Base interactions energy: -528.979 where: short stacking energy: -261.890 Base-Backbone interact. energy: -1.652 local terms energy: -245.089797 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -76.223 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: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -743.219226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.219226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.219226 (E_RNA) where: Base-Base interactions energy: -486.317 where: short stacking energy: -232.620 Base-Backbone interact. energy: -1.470 local terms energy: -255.432675 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -71.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -767.237728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.237728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.237728 (E_RNA) where: Base-Base interactions energy: -531.495 where: short stacking energy: -237.092 Base-Backbone interact. energy: -0.128 local terms energy: -235.614940 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -74.457 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -681.298280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.298280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.298280 (E_RNA) where: Base-Base interactions energy: -470.012 where: short stacking energy: -216.665 Base-Backbone interact. energy: -0.634 local terms energy: -210.651957 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -54.386 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -651.042632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.042632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.042632 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -215.615 Base-Backbone interact. energy: -1.619 local terms energy: -210.366503 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -62.103 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -546.188213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.188213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.188213 (E_RNA) where: Base-Base interactions energy: -342.876 where: short stacking energy: -167.092 Base-Backbone interact. energy: -2.820 local terms energy: -200.492777 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -34.042 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -506.550504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.550504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.550504 (E_RNA) where: Base-Base interactions energy: -306.755 where: short stacking energy: -170.044 Base-Backbone interact. energy: -1.373 local terms energy: -198.421957 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -46.241 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -378.885035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.885035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.885035 (E_RNA) where: Base-Base interactions energy: -207.512 where: short stacking energy: -112.267 Base-Backbone interact. energy: 1.636 local terms energy: -173.009599 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -330.427342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.427342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.427342 (E_RNA) where: Base-Base interactions energy: -201.813 where: short stacking energy: -108.507 Base-Backbone interact. energy: -0.597 local terms energy: -128.017131 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -22.370 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: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -216.894938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.894938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.894938 (E_RNA) where: Base-Base interactions energy: -87.442 where: short stacking energy: -82.260 Base-Backbone interact. energy: 0.730 local terms energy: -130.182623 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -3.294 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -772.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.297195 (E_RNA) where: Base-Base interactions energy: -508.209 where: short stacking energy: -254.511 Base-Backbone interact. energy: -0.623 local terms energy: -263.465210 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -76.553 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -768.984622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.984622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.984622 (E_RNA) where: Base-Base interactions energy: -514.073 where: short stacking energy: -251.923 Base-Backbone interact. energy: -0.966 local terms energy: -253.945073 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -71.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -746.052415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.052415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.052415 (E_RNA) where: Base-Base interactions energy: -508.991 where: short stacking energy: -228.665 Base-Backbone interact. energy: -1.106 local terms energy: -235.955423 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -71.530 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: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -675.095308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.095308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.095308 (E_RNA) where: Base-Base interactions energy: -453.027 where: short stacking energy: -198.528 Base-Backbone interact. energy: -0.700 local terms energy: -221.368289 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -54.072 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: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -677.803618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.803618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.803618 (E_RNA) where: Base-Base interactions energy: -464.589 where: short stacking energy: -223.302 Base-Backbone interact. energy: -0.332 local terms energy: -212.882426 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -64.310 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: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -589.169530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.169530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.169530 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -183.113 Base-Backbone interact. energy: -0.363 local terms energy: -201.069597 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -474.621011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.621011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.621011 (E_RNA) where: Base-Base interactions energy: -282.356 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.153 local terms energy: -192.112719 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.048 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -404.947301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.947301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.947301 (E_RNA) where: Base-Base interactions energy: -232.056 where: short stacking energy: -122.541 Base-Backbone interact. energy: -0.989 local terms energy: -171.902514 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -21.448 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -322.684495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.684495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.684495 (E_RNA) where: Base-Base interactions energy: -177.497 where: short stacking energy: -100.334 Base-Backbone interact. energy: -0.143 local terms energy: -145.044978 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -26.469 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -200.797843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.797843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.797843 (E_RNA) where: Base-Base interactions energy: -92.199 where: short stacking energy: -62.710 Base-Backbone interact. energy: 2.959 local terms energy: -111.557935 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: 1.637 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: 403 Temperature: 0.900000 Total energy: -766.341019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.341019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.341019 (E_RNA) where: Base-Base interactions energy: -510.068 where: short stacking energy: -246.342 Base-Backbone interact. energy: -0.182 local terms energy: -256.090898 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -41.057 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: 403 Temperature: 0.950000 Total energy: -756.047074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.047074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.047074 (E_RNA) where: Base-Base interactions energy: -508.426 where: short stacking energy: -255.291 Base-Backbone interact. energy: -0.545 local terms energy: -247.076226 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -73.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -748.890496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.890496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.890496 (E_RNA) where: Base-Base interactions energy: -502.255 where: short stacking energy: -225.187 Base-Backbone interact. energy: -0.610 local terms energy: -246.025350 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -65.173 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: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -697.745858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.745858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.745858 (E_RNA) where: Base-Base interactions energy: -464.153 where: short stacking energy: -207.744 Base-Backbone interact. energy: -1.509 local terms energy: -232.083837 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -57.750 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -652.655187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.655187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.655187 (E_RNA) where: Base-Base interactions energy: -440.538 where: short stacking energy: -197.817 Base-Backbone interact. energy: -0.434 local terms energy: -211.683569 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -583.784887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.784887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784887 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -169.200 Base-Backbone interact. energy: -1.861 local terms energy: -201.920274 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -43.203 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -504.400476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.400476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.400476 (E_RNA) where: Base-Base interactions energy: -309.643 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.362 local terms energy: -194.395385 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -409.206731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.206731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.206731 (E_RNA) where: Base-Base interactions energy: -245.576 where: short stacking energy: -142.134 Base-Backbone interact. energy: -0.361 local terms energy: -163.269477 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -29.992 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -310.027732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.027732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.027732 (E_RNA) where: Base-Base interactions energy: -155.726 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.949 local terms energy: -153.352196 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -211.877690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.877690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.877690 (E_RNA) where: Base-Base interactions energy: -75.936 where: short stacking energy: -58.341 Base-Backbone interact. energy: 0.166 local terms energy: -136.107723 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -780.875596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.875596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.875596 (E_RNA) where: Base-Base interactions energy: -517.088 where: short stacking energy: -248.565 Base-Backbone interact. energy: 0.074 local terms energy: -263.861875 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -74.540 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -765.818747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.818747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.818747 (E_RNA) where: Base-Base interactions energy: -510.600 where: short stacking energy: -234.412 Base-Backbone interact. energy: -1.189 local terms energy: -254.029591 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -67.779 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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -740.335589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.335589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.335589 (E_RNA) where: Base-Base interactions energy: -507.182 where: short stacking energy: -231.588 Base-Backbone interact. energy: -0.274 local terms energy: -232.880247 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -67.330 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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -697.757046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.757046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.757046 (E_RNA) where: Base-Base interactions energy: -474.155 where: short stacking energy: -227.504 Base-Backbone interact. energy: -0.925 local terms energy: -222.676548 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -68.327 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -651.120784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.120784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.120784 (E_RNA) where: Base-Base interactions energy: -443.123 where: short stacking energy: -199.375 Base-Backbone interact. energy: -1.056 local terms energy: -206.941842 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.759 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -563.628836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.628836 (E_RNA) where: Base-Base interactions energy: -381.846 where: short stacking energy: -170.451 Base-Backbone interact. energy: -1.443 local terms energy: -180.339995 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -517.982727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.982727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.982727 (E_RNA) where: Base-Base interactions energy: -319.841 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.239 local terms energy: -197.902169 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -43.437 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: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -390.633331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.633331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.633331 (E_RNA) where: Base-Base interactions energy: -237.171 where: short stacking energy: -130.166 Base-Backbone interact. energy: -0.879 local terms energy: -152.583019 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -220.036182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.036182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.036182 (E_RNA) where: Base-Base interactions energy: -73.360 where: short stacking energy: -64.342 Base-Backbone interact. energy: -0.743 local terms energy: -145.933918 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -4.676 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -292.021666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.021666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.021666 (E_RNA) where: Base-Base interactions energy: -173.946 where: short stacking energy: -80.344 Base-Backbone interact. energy: 0.733 local terms energy: -118.809436 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: 4.042 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -799.122470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.122470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.122470 (E_RNA) where: Base-Base interactions energy: -540.427 where: short stacking energy: -265.642 Base-Backbone interact. energy: 1.795 local terms energy: -260.490351 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -76.233 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -752.069099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.069099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.069099 (E_RNA) where: Base-Base interactions energy: -499.514 where: short stacking energy: -223.134 Base-Backbone interact. energy: -1.833 local terms energy: -250.722293 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -745.191376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.191376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.191376 (E_RNA) where: Base-Base interactions energy: -493.805 where: short stacking energy: -237.217 Base-Backbone interact. energy: -1.248 local terms energy: -250.137681 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -67.739 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -686.381706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.381706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.381706 (E_RNA) where: Base-Base interactions energy: -450.509 where: short stacking energy: -209.085 Base-Backbone interact. energy: 2.112 local terms energy: -237.985014 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -65.492 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -653.246026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.246026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.246026 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -203.004 Base-Backbone interact. energy: -1.814 local terms energy: -218.648478 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -52.329 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -565.031949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.031949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.031949 (E_RNA) where: Base-Base interactions energy: -361.688 where: short stacking energy: -159.194 Base-Backbone interact. energy: -1.586 local terms energy: -201.757939 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -38.645 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -486.866522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.866522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.866522 (E_RNA) where: Base-Base interactions energy: -306.683 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.338 local terms energy: -179.845429 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -40.353 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -411.095992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.095992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.095992 (E_RNA) where: Base-Base interactions energy: -232.438 where: short stacking energy: -138.110 Base-Backbone interact. energy: 0.335 local terms energy: -178.992672 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -226.019697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.019697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.019697 (E_RNA) where: Base-Base interactions energy: -86.224 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.230 local terms energy: -139.565617 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -4.215 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: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -291.874284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.874284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.874284 (E_RNA) where: Base-Base interactions energy: -144.931 where: short stacking energy: -85.809 Base-Backbone interact. energy: 4.414 local terms energy: -151.358121 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -9.135 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -786.364228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.364228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.364228 (E_RNA) where: Base-Base interactions energy: -526.688 where: short stacking energy: -247.867 Base-Backbone interact. energy: -0.199 local terms energy: -259.477433 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -36.641 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: 406 Temperature: 0.950000 Total energy: -765.857954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.857954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.857954 (E_RNA) where: Base-Base interactions energy: -512.895 where: short stacking energy: -236.843 Base-Backbone interact. energy: -0.780 local terms energy: -252.183471 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -70.234 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: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -748.058944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.058944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.058944 (E_RNA) where: Base-Base interactions energy: -501.937 where: short stacking energy: -231.290 Base-Backbone interact. energy: 0.358 local terms energy: -246.479556 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -67.554 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -715.540625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.540625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.540625 (E_RNA) where: Base-Base interactions energy: -484.460 where: short stacking energy: -219.713 Base-Backbone interact. energy: -0.221 local terms energy: -230.859751 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -29.222 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -680.535675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.535675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.535675 (E_RNA) where: Base-Base interactions energy: -464.831 where: short stacking energy: -224.523 Base-Backbone interact. energy: 0.754 local terms energy: -216.459305 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -28.907 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -592.442700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.442700 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -183.115 Base-Backbone interact. energy: 0.897 local terms energy: -189.607065 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -51.330 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -495.815683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.815683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.815683 (E_RNA) where: Base-Base interactions energy: -315.665 where: short stacking energy: -162.641 Base-Backbone interact. energy: 0.055 local terms energy: -180.205637 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -26.970 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -388.108895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.108895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.108895 (E_RNA) where: Base-Base interactions energy: -240.493 where: short stacking energy: -123.625 Base-Backbone interact. energy: -1.284 local terms energy: -146.332000 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -15.878 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -297.887944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.887944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.887944 (E_RNA) where: Base-Base interactions energy: -160.210 where: short stacking energy: -98.124 Base-Backbone interact. energy: 2.479 local terms energy: -140.156661 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -196.463508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.463508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.463508 (E_RNA) where: Base-Base interactions energy: -76.325 where: short stacking energy: -74.032 Base-Backbone interact. energy: 0.513 local terms energy: -120.651693 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: 5.313 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: 407 Temperature: 0.900000 Total energy: -773.579091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.579091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.579091 (E_RNA) where: Base-Base interactions energy: -523.320 where: short stacking energy: -255.892 Base-Backbone interact. energy: -0.362 local terms energy: -249.896616 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -75.337 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -768.674560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.674560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.674560 (E_RNA) where: Base-Base interactions energy: -515.801 where: short stacking energy: -232.337 Base-Backbone interact. energy: -1.274 local terms energy: -251.599596 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -43.126 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -752.250275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.250275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.250275 (E_RNA) where: Base-Base interactions energy: -509.340 where: short stacking energy: -235.461 Base-Backbone interact. energy: -0.828 local terms energy: -242.082373 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -63.926 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -711.893087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.893087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.893087 (E_RNA) where: Base-Base interactions energy: -476.704 where: short stacking energy: -217.039 Base-Backbone interact. energy: -0.286 local terms energy: -234.903729 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -64.359 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -662.514533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.514533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.514533 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -207.380 Base-Backbone interact. energy: 0.027 local terms energy: -215.684394 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -26.798 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: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -638.216766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.216766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.216766 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -188.770 Base-Backbone interact. energy: -1.197 local terms energy: -194.235222 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -509.450513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.450513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.450513 (E_RNA) where: Base-Base interactions energy: -324.730 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.984 local terms energy: -183.736607 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -307.517552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.517552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.517552 (E_RNA) where: Base-Base interactions energy: -150.684 where: short stacking energy: -83.608 Base-Backbone interact. energy: -0.824 local terms energy: -156.009178 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -368.104171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.104171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.104171 (E_RNA) where: Base-Base interactions energy: -224.311 where: short stacking energy: -119.561 Base-Backbone interact. energy: 0.447 local terms energy: -144.240241 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -23.230 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -216.305946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.305946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.305946 (E_RNA) where: Base-Base interactions energy: -90.184 where: short stacking energy: -67.628 Base-Backbone interact. energy: -1.102 local terms energy: -125.019684 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -13.082 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -797.361921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.361921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.361921 (E_RNA) where: Base-Base interactions energy: -539.345 where: short stacking energy: -239.192 Base-Backbone interact. energy: -1.079 local terms energy: -256.937862 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -33.113 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: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -755.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.831962 (E_RNA) where: Base-Base interactions energy: -505.822 where: short stacking energy: -247.441 Base-Backbone interact. energy: -0.249 local terms energy: -249.760998 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -38.472 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: 408 Temperature: 1.000000 Total energy: -745.899843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.899843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.899843 (E_RNA) where: Base-Base interactions energy: -507.315 where: short stacking energy: -233.712 Base-Backbone interact. energy: -0.707 local terms energy: -237.877447 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -31.105 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: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -701.765822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.765822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.765822 (E_RNA) where: Base-Base interactions energy: -464.400 where: short stacking energy: -221.919 Base-Backbone interact. energy: -1.001 local terms energy: -236.365502 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -66.560 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -656.058768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.058768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.058768 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -207.035 Base-Backbone interact. energy: -0.908 local terms energy: -215.522792 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -60.999 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: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -650.899617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.899617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.899617 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -190.188 Base-Backbone interact. energy: 0.904 local terms energy: -213.072453 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -34.520 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -500.288479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.288479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.288479 (E_RNA) where: Base-Base interactions energy: -323.273 where: short stacking energy: -178.394 Base-Backbone interact. energy: 0.846 local terms energy: -177.861521 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -31.496 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: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -290.870181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.870181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.870181 (E_RNA) where: Base-Base interactions energy: -138.349 where: short stacking energy: -94.646 Base-Backbone interact. energy: 0.588 local terms energy: -153.109037 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -18.789 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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -359.662669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.662669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.662669 (E_RNA) where: Base-Base interactions energy: -215.702 where: short stacking energy: -96.584 Base-Backbone interact. energy: -1.479 local terms energy: -142.481973 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -9.051 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: 408 Temperature: 1.350000 Total energy: -211.249000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.249000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.249000 (E_RNA) where: Base-Base interactions energy: -73.906 where: short stacking energy: -72.768 Base-Backbone interact. energy: -2.620 local terms energy: -134.722415 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -2.454 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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -782.283561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.283561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.283561 (E_RNA) where: Base-Base interactions energy: -518.491 where: short stacking energy: -245.673 Base-Backbone interact. energy: -0.003 local terms energy: -263.790079 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -74.933 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: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -769.467421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.467421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.467421 (E_RNA) where: Base-Base interactions energy: -519.558 where: short stacking energy: -249.210 Base-Backbone interact. energy: -0.305 local terms energy: -249.604341 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -75.809 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: 409 Temperature: 1.000000 Total energy: -736.320195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.320195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.320195 (E_RNA) where: Base-Base interactions energy: -494.834 where: short stacking energy: -243.230 Base-Backbone interact. energy: -0.325 local terms energy: -241.161021 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -76.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -699.518293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.518293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.518293 (E_RNA) where: Base-Base interactions energy: -462.756 where: short stacking energy: -219.514 Base-Backbone interact. energy: -1.190 local terms energy: -235.572547 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -62.593 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -673.511882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.511882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.511882 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -192.274 Base-Backbone interact. energy: 0.169 local terms energy: -230.446055 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -667.972932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.972932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.972932 (E_RNA) where: Base-Base interactions energy: -458.464 where: short stacking energy: -199.577 Base-Backbone interact. energy: -1.180 local terms energy: -208.328685 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -55.801 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: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -510.637119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.637119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.637119 (E_RNA) where: Base-Base interactions energy: -309.476 where: short stacking energy: -160.918 Base-Backbone interact. energy: -1.507 local terms energy: -199.653880 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -37.604 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -371.502155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.502155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.502155 (E_RNA) where: Base-Base interactions energy: -216.765 where: short stacking energy: -106.101 Base-Backbone interact. energy: -0.880 local terms energy: -153.856874 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -288.383547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.383547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.383547 (E_RNA) where: Base-Base interactions energy: -155.441 where: short stacking energy: -78.161 Base-Backbone interact. energy: -1.382 local terms energy: -131.559968 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.215 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: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -310.751782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.751782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.751782 (E_RNA) where: Base-Base interactions energy: -162.571 where: short stacking energy: -84.563 Base-Backbone interact. energy: -1.016 local terms energy: -147.164955 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -8.965 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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -797.654163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.654163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.654163 (E_RNA) where: Base-Base interactions energy: -545.471 where: short stacking energy: -257.718 Base-Backbone interact. energy: 1.198 local terms energy: -253.381266 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -36.555 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: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -767.826542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.826542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.826542 (E_RNA) where: Base-Base interactions energy: -513.690 where: short stacking energy: -242.403 Base-Backbone interact. energy: -0.367 local terms energy: -253.770136 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -68.432 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -722.101046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.101046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.101046 (E_RNA) where: Base-Base interactions energy: -489.171 where: short stacking energy: -228.987 Base-Backbone interact. energy: -1.206 local terms energy: -231.723887 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -65.690 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -712.650376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.650376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.650376 (E_RNA) where: Base-Base interactions energy: -475.506 where: short stacking energy: -219.101 Base-Backbone interact. energy: -1.427 local terms energy: -235.717292 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -691.169070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.169070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.169070 (E_RNA) where: Base-Base interactions energy: -467.220 where: short stacking energy: -213.700 Base-Backbone interact. energy: -2.469 local terms energy: -221.480279 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -56.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -663.415683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.415683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.415683 (E_RNA) where: Base-Base interactions energy: -451.360 where: short stacking energy: -205.236 Base-Backbone interact. energy: -0.990 local terms energy: -211.064765 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -54.295 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -520.252097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.252097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.252097 (E_RNA) where: Base-Base interactions energy: -316.773 where: short stacking energy: -158.722 Base-Backbone interact. energy: 0.640 local terms energy: -204.119221 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -386.638919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.638919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.638919 (E_RNA) where: Base-Base interactions energy: -209.234 where: short stacking energy: -116.745 Base-Backbone interact. energy: -0.941 local terms energy: -176.464699 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -27.540 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -314.753617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.753617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.753617 (E_RNA) where: Base-Base interactions energy: -180.551 where: short stacking energy: -112.503 Base-Backbone interact. energy: -0.548 local terms energy: -133.654796 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -284.649752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.649752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.649752 (E_RNA) where: Base-Base interactions energy: -146.829 where: short stacking energy: -87.011 Base-Backbone interact. energy: -0.608 local terms energy: -137.212911 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -5.008 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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -794.543687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.543687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.543687 (E_RNA) where: Base-Base interactions energy: -534.361 where: short stacking energy: -231.386 Base-Backbone interact. energy: 0.024 local terms energy: -260.206371 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -73.085 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -761.578870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.578870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.578870 (E_RNA) where: Base-Base interactions energy: -516.581 where: short stacking energy: -247.468 Base-Backbone interact. energy: 0.598 local terms energy: -245.595449 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -69.828 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -731.380593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.380593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.380593 (E_RNA) where: Base-Base interactions energy: -493.941 where: short stacking energy: -237.369 Base-Backbone interact. energy: -0.622 local terms energy: -236.816930 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -69.503 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: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -699.836310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.836310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.836310 (E_RNA) where: Base-Base interactions energy: -477.148 where: short stacking energy: -207.002 Base-Backbone interact. energy: 1.054 local terms energy: -223.742857 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -646.053067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.053067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.053067 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -195.763 Base-Backbone interact. energy: -0.898 local terms energy: -214.994448 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -620.832828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.832828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.832828 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -204.312 Base-Backbone interact. energy: 4.993 local terms energy: -200.416204 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -44.654 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -494.384642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.384642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.384642 (E_RNA) where: Base-Base interactions energy: -312.738 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.645 local terms energy: -181.002069 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -41.458 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -404.502123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.502123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.502123 (E_RNA) where: Base-Base interactions energy: -245.965 where: short stacking energy: -121.247 Base-Backbone interact. energy: 0.525 local terms energy: -159.062160 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -19.725 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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -315.994206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.994206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.994206 (E_RNA) where: Base-Base interactions energy: -160.722 where: short stacking energy: -98.799 Base-Backbone interact. energy: -0.226 local terms energy: -155.045571 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -17.967 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -298.820980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.820980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.820980 (E_RNA) where: Base-Base interactions energy: -158.457 where: short stacking energy: -95.956 Base-Backbone interact. energy: -1.153 local terms energy: -139.211734 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -9.706 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: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -788.053010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.053010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.053010 (E_RNA) where: Base-Base interactions energy: -527.045 where: short stacking energy: -239.466 Base-Backbone interact. energy: -0.337 local terms energy: -260.670661 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -75.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -767.378406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.378406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.378406 (E_RNA) where: Base-Base interactions energy: -510.390 where: short stacking energy: -243.155 Base-Backbone interact. energy: -0.072 local terms energy: -256.916456 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -72.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -712.123521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.123521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.123521 (E_RNA) where: Base-Base interactions energy: -475.661 where: short stacking energy: -229.133 Base-Backbone interact. energy: -0.560 local terms energy: -235.901774 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -65.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -694.559303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.559303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.559303 (E_RNA) where: Base-Base interactions energy: -480.423 where: short stacking energy: -207.141 Base-Backbone interact. energy: -2.434 local terms energy: -211.702842 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -56.086 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -663.067955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.067955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.067955 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -206.121 Base-Backbone interact. energy: -0.878 local terms energy: -215.465855 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -34.899 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: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -617.096969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.096969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.096969 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -176.963 Base-Backbone interact. energy: 0.943 local terms energy: -197.205741 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -468.551385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.551385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.551385 (E_RNA) where: Base-Base interactions energy: -280.450 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.430 local terms energy: -187.671263 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -38.934 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -364.813044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.813044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.813044 (E_RNA) where: Base-Base interactions energy: -217.400 where: short stacking energy: -113.721 Base-Backbone interact. energy: 0.133 local terms energy: -147.546390 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -308.647860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.647860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.647860 (E_RNA) where: Base-Base interactions energy: -168.831 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.624 local terms energy: -139.193489 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -3.966 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -301.813932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.813932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.813932 (E_RNA) where: Base-Base interactions energy: -157.684 where: short stacking energy: -89.169 Base-Backbone interact. energy: -0.336 local terms energy: -143.794279 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -783.230662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.230662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.230662 (E_RNA) where: Base-Base interactions energy: -526.805 where: short stacking energy: -235.922 Base-Backbone interact. energy: -0.308 local terms energy: -256.117023 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -69.327 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -754.785667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.785667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.785667 (E_RNA) where: Base-Base interactions energy: -509.479 where: short stacking energy: -236.705 Base-Backbone interact. energy: -0.300 local terms energy: -245.005944 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -73.482 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: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -715.918784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.918784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.918784 (E_RNA) where: Base-Base interactions energy: -491.763 where: short stacking energy: -218.462 Base-Backbone interact. energy: 0.354 local terms energy: -224.509768 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -59.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -712.765111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.765111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.765111 (E_RNA) where: Base-Base interactions energy: -492.523 where: short stacking energy: -215.259 Base-Backbone interact. energy: -0.250 local terms energy: -219.992334 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -28.902 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -637.674530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.674530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.674530 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -186.364 Base-Backbone interact. energy: -0.766 local terms energy: -206.176696 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -50.216 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -608.777704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.777704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.777704 (E_RNA) where: Base-Base interactions energy: -406.251 where: short stacking energy: -186.335 Base-Backbone interact. energy: 1.115 local terms energy: -203.641450 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -484.759403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.759403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.759403 (E_RNA) where: Base-Base interactions energy: -296.593 where: short stacking energy: -167.646 Base-Backbone interact. energy: 1.166 local terms energy: -189.332644 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -378.707088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.707088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.707088 (E_RNA) where: Base-Base interactions energy: -204.792 where: short stacking energy: -109.603 Base-Backbone interact. energy: -0.618 local terms energy: -173.296819 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -12.939 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -229.092708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.092708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.092708 (E_RNA) where: Base-Base interactions energy: -87.076 where: short stacking energy: -75.306 Base-Backbone interact. energy: -0.844 local terms energy: -141.173308 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -2.303 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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -298.370223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.370223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.370223 (E_RNA) where: Base-Base interactions energy: -173.370 where: short stacking energy: -105.713 Base-Backbone interact. energy: -1.435 local terms energy: -123.564848 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -6.220 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -804.692368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.692368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.692368 (E_RNA) where: Base-Base interactions energy: -543.348 where: short stacking energy: -251.914 Base-Backbone interact. energy: 1.622 local terms energy: -262.966528 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -77.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -741.553137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.553137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.553137 (E_RNA) where: Base-Base interactions energy: -503.598 where: short stacking energy: -235.285 Base-Backbone interact. energy: -1.060 local terms energy: -236.894963 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -68.059 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -724.254285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.254285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.254285 (E_RNA) where: Base-Base interactions energy: -496.382 where: short stacking energy: -233.595 Base-Backbone interact. energy: 0.077 local terms energy: -227.948995 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -33.475 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -715.050027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.050027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.050027 (E_RNA) where: Base-Base interactions energy: -500.298 where: short stacking energy: -212.058 Base-Backbone interact. energy: -1.031 local terms energy: -213.721488 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -53.744 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: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -640.328185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.328185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.328185 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -200.458 Base-Backbone interact. energy: -0.499 local terms energy: -207.278855 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -623.067934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.067934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.067934 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -190.355 Base-Backbone interact. energy: -0.884 local terms energy: -182.118096 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -448.926103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.926103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.926103 (E_RNA) where: Base-Base interactions energy: -290.801 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.477 local terms energy: -157.648337 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -25.540 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -388.047267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.047267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.047267 (E_RNA) where: Base-Base interactions energy: -227.292 where: short stacking energy: -119.583 Base-Backbone interact. energy: -1.170 local terms energy: -159.585571 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -303.353058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.353058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.353058 (E_RNA) where: Base-Base interactions energy: -165.918 where: short stacking energy: -86.361 Base-Backbone interact. energy: 0.278 local terms energy: -137.712786 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -17.375 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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -213.712745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.712745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.712745 (E_RNA) where: Base-Base interactions energy: -70.507 where: short stacking energy: -61.837 Base-Backbone interact. energy: -1.053 local terms energy: -142.152406 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -2.828 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -785.530615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.530615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.530615 (E_RNA) where: Base-Base interactions energy: -531.202 where: short stacking energy: -252.183 Base-Backbone interact. energy: -0.624 local terms energy: -253.705337 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -750.575282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.575282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.575282 (E_RNA) where: Base-Base interactions energy: -511.568 where: short stacking energy: -230.646 Base-Backbone interact. energy: -1.200 local terms energy: -237.807797 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -67.716 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -740.000442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.000442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.000442 (E_RNA) where: Base-Base interactions energy: -494.956 where: short stacking energy: -233.613 Base-Backbone interact. energy: -1.915 local terms energy: -243.129441 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -71.561 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -694.741716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.741716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.741716 (E_RNA) where: Base-Base interactions energy: -474.017 where: short stacking energy: -195.882 Base-Backbone interact. energy: -1.222 local terms energy: -219.503164 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -606.625958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.625958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625958 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -183.786 Base-Backbone interact. energy: -1.262 local terms energy: -198.660212 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -44.506 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -624.591125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.591125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.591125 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -184.582 Base-Backbone interact. energy: -0.680 local terms energy: -208.854217 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -417.190678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.190678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.190678 (E_RNA) where: Base-Base interactions energy: -244.675 where: short stacking energy: -144.216 Base-Backbone interact. energy: -1.285 local terms energy: -171.230795 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -26.601 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -395.898966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.898966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.898966 (E_RNA) where: Base-Base interactions energy: -236.620 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.366 local terms energy: -158.912569 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -25.476 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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -305.457384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.457384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.457384 (E_RNA) where: Base-Base interactions energy: -161.171 where: short stacking energy: -86.463 Base-Backbone interact. energy: 1.738 local terms energy: -146.024911 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -221.899409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.899409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.899409 (E_RNA) where: Base-Base interactions energy: -82.584 where: short stacking energy: -64.129 Base-Backbone interact. energy: -1.433 local terms energy: -137.882631 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -804.901249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.901249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.901249 (E_RNA) where: Base-Base interactions energy: -550.194 where: short stacking energy: -249.944 Base-Backbone interact. energy: -1.020 local terms energy: -253.687325 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -75.885 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -750.074616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.074616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.074616 (E_RNA) where: Base-Base interactions energy: -509.044 where: short stacking energy: -235.634 Base-Backbone interact. energy: -1.458 local terms energy: -239.573297 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -69.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -745.559507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.559507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.559507 (E_RNA) where: Base-Base interactions energy: -486.542 where: short stacking energy: -236.422 Base-Backbone interact. energy: -0.284 local terms energy: -258.733638 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -687.116825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.116825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.116825 (E_RNA) where: Base-Base interactions energy: -480.281 where: short stacking energy: -207.540 Base-Backbone interact. energy: -1.479 local terms energy: -205.357036 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -56.321 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: 416 Temperature: 1.100000 Total energy: -622.228026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.228026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.228026 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -200.386 Base-Backbone interact. energy: -1.001 local terms energy: -193.060928 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -52.049 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -617.197662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.197662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.197662 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -199.466 Base-Backbone interact. energy: -1.159 local terms energy: -215.735334 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -425.770661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.770661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.770661 (E_RNA) where: Base-Base interactions energy: -260.758 where: short stacking energy: -129.074 Base-Backbone interact. energy: -1.101 local terms energy: -163.911354 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -400.000029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.000029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.000029 (E_RNA) where: Base-Base interactions energy: -236.914 where: short stacking energy: -130.788 Base-Backbone interact. energy: -0.084 local terms energy: -163.002114 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -17.200 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: 416 Temperature: 1.300000 Total energy: -250.964734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.964734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.964734 (E_RNA) where: Base-Base interactions energy: -136.693 where: short stacking energy: -78.863 Base-Backbone interact. energy: 0.158 local terms energy: -114.428981 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -2.319 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: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -287.601261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.601261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.601261 (E_RNA) where: Base-Base interactions energy: -142.773 where: short stacking energy: -87.232 Base-Backbone interact. energy: -0.484 local terms energy: -144.344385 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -786.841435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.841435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.841435 (E_RNA) where: Base-Base interactions energy: -532.319 where: short stacking energy: -236.578 Base-Backbone interact. energy: -0.471 local terms energy: -254.052184 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -72.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -739.891416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.891416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.891416 (E_RNA) where: Base-Base interactions energy: -494.836 where: short stacking energy: -226.256 Base-Backbone interact. energy: -1.018 local terms energy: -244.038042 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -70.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -731.703209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.703209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.703209 (E_RNA) where: Base-Base interactions energy: -480.604 where: short stacking energy: -218.177 Base-Backbone interact. energy: -0.138 local terms energy: -250.961509 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -698.321064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.321064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.321064 (E_RNA) where: Base-Base interactions energy: -464.247 where: short stacking energy: -197.575 Base-Backbone interact. energy: -0.274 local terms energy: -233.799930 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -597.241381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.241381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241381 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -195.758 Base-Backbone interact. energy: 0.247 local terms energy: -202.795765 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -621.696403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.696403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.696403 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -193.346 Base-Backbone interact. energy: -0.148 local terms energy: -197.995979 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -52.123 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -414.830878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.830878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.830878 (E_RNA) where: Base-Base interactions energy: -224.183 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.955 local terms energy: -189.692641 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -35.058 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -397.415834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.415834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.415834 (E_RNA) where: Base-Base interactions energy: -241.492 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.430 local terms energy: -155.493333 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -23.897 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: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -270.956463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.956463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.956463 (E_RNA) where: Base-Base interactions energy: -134.660 where: short stacking energy: -73.361 Base-Backbone interact. energy: 1.652 local terms energy: -137.947985 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -4.350 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -272.065092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.065092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.065092 (E_RNA) where: Base-Base interactions energy: -129.590 where: short stacking energy: -87.350 Base-Backbone interact. energy: 0.403 local terms energy: -142.878889 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -5.020 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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -783.622798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.622798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.622798 (E_RNA) where: Base-Base interactions energy: -530.548 where: short stacking energy: -236.810 Base-Backbone interact. energy: -0.500 local terms energy: -252.574651 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -76.821 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -731.599889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.599889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.599889 (E_RNA) where: Base-Base interactions energy: -491.094 where: short stacking energy: -234.200 Base-Backbone interact. energy: -0.340 local terms energy: -240.165999 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -67.161 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -710.567924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.567924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.567924 (E_RNA) where: Base-Base interactions energy: -483.127 where: short stacking energy: -220.532 Base-Backbone interact. energy: -0.071 local terms energy: -227.369868 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -725.628535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.628535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.628535 (E_RNA) where: Base-Base interactions energy: -479.822 where: short stacking energy: -226.074 Base-Backbone interact. energy: -0.956 local terms energy: -244.850062 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -71.973 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -632.847902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.847902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.847902 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.561 local terms energy: -227.684739 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -567.937992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937992 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -183.629 Base-Backbone interact. energy: -0.904 local terms energy: -200.105742 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -47.454 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -408.094304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.094304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.094304 (E_RNA) where: Base-Base interactions energy: -234.663 where: short stacking energy: -123.369 Base-Backbone interact. energy: -0.321 local terms energy: -173.109999 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -413.511583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.511583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.511583 (E_RNA) where: Base-Base interactions energy: -255.384 where: short stacking energy: -139.709 Base-Backbone interact. energy: 0.589 local terms energy: -158.716464 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -27.730 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: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -279.859006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.859006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.859006 (E_RNA) where: Base-Base interactions energy: -138.182 where: short stacking energy: -77.050 Base-Backbone interact. energy: -1.285 local terms energy: -140.391487 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -232.466605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.466605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.466605 (E_RNA) where: Base-Base interactions energy: -127.256 where: short stacking energy: -60.815 Base-Backbone interact. energy: -0.348 local terms energy: -104.862347 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -1.324 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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -780.564835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.564835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.564835 (E_RNA) where: Base-Base interactions energy: -536.091 where: short stacking energy: -228.401 Base-Backbone interact. energy: -0.517 local terms energy: -243.957483 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -755.510998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.510998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.510998 (E_RNA) where: Base-Base interactions energy: -527.253 where: short stacking energy: -231.489 Base-Backbone interact. energy: -0.180 local terms energy: -228.077263 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -20.751 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: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -728.222099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.222099 (E_RNA) where: Base-Base interactions energy: -492.976 where: short stacking energy: -228.233 Base-Backbone interact. energy: 0.755 local terms energy: -236.001687 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -59.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -727.670943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.670943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.670943 (E_RNA) where: Base-Base interactions energy: -495.784 where: short stacking energy: -226.315 Base-Backbone interact. energy: -0.599 local terms energy: -231.287485 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -70.478 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -668.576468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.576468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.576468 (E_RNA) where: Base-Base interactions energy: -448.927 where: short stacking energy: -197.291 Base-Backbone interact. energy: -1.168 local terms energy: -218.481280 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -30.546 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -572.598657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.598657 (E_RNA) where: Base-Base interactions energy: -365.417 where: short stacking energy: -166.004 Base-Backbone interact. energy: -3.245 local terms energy: -203.936494 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -46.838 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: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -409.855460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.855460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.855460 (E_RNA) where: Base-Base interactions energy: -217.357 where: short stacking energy: -130.209 Base-Backbone interact. energy: 0.287 local terms energy: -192.785862 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -417.621225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.621225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.621225 (E_RNA) where: Base-Base interactions energy: -243.723 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.314 local terms energy: -173.584593 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -32.034 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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -314.376986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.376986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.376986 (E_RNA) where: Base-Base interactions energy: -165.885 where: short stacking energy: -104.770 Base-Backbone interact. energy: -0.119 local terms energy: -148.372833 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -17.165 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: 419 Temperature: 1.350000 Total energy: -192.269162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.269162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.269162 (E_RNA) where: Base-Base interactions energy: -74.623 where: short stacking energy: -70.476 Base-Backbone interact. energy: 3.014 local terms energy: -120.660461 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: 5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -796.828364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.828364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.828364 (E_RNA) where: Base-Base interactions energy: -545.405 where: short stacking energy: -236.847 Base-Backbone interact. energy: -0.658 local terms energy: -250.765395 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -65.859 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -778.562148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.562148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.562148 (E_RNA) where: Base-Base interactions energy: -516.945 where: short stacking energy: -248.588 Base-Backbone interact. energy: 1.518 local terms energy: -263.134329 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -736.205815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.205815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.205815 (E_RNA) where: Base-Base interactions energy: -498.324 where: short stacking energy: -233.193 Base-Backbone interact. energy: -0.930 local terms energy: -236.951422 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -62.454 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -705.954884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.954884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.954884 (E_RNA) where: Base-Base interactions energy: -468.839 where: short stacking energy: -221.131 Base-Backbone interact. energy: -2.217 local terms energy: -234.898815 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -59.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -673.989426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.989426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.989426 (E_RNA) where: Base-Base interactions energy: -454.959 where: short stacking energy: -217.543 Base-Backbone interact. energy: -0.403 local terms energy: -218.626858 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -624.241070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.241070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.241070 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -185.499 Base-Backbone interact. energy: 0.250 local terms energy: -196.051500 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -53.950 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: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -416.261848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.261848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.261848 (E_RNA) where: Base-Base interactions energy: -257.592 where: short stacking energy: -135.562 Base-Backbone interact. energy: -1.080 local terms energy: -157.589238 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -26.625 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -381.439854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.439854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.439854 (E_RNA) where: Base-Base interactions energy: -227.036 where: short stacking energy: -121.455 Base-Backbone interact. energy: 1.113 local terms energy: -155.517360 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -19.980 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -315.105012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.105012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.105012 (E_RNA) where: Base-Base interactions energy: -167.838 where: short stacking energy: -95.609 Base-Backbone interact. energy: 2.881 local terms energy: -150.148045 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -11.737 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -215.809612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.809612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.809612 (E_RNA) where: Base-Base interactions energy: -82.450 where: short stacking energy: -63.775 Base-Backbone interact. energy: -0.864 local terms energy: -132.495211 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: 8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -773.457403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.457403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.457403 (E_RNA) where: Base-Base interactions energy: -527.831 where: short stacking energy: -230.832 Base-Backbone interact. energy: 0.594 local terms energy: -246.220783 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -757.984937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.984937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.984937 (E_RNA) where: Base-Base interactions energy: -498.252 where: short stacking energy: -244.573 Base-Backbone interact. energy: -0.595 local terms energy: -259.137876 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -76.301 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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -759.033348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.033348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.033348 (E_RNA) where: Base-Base interactions energy: -514.011 where: short stacking energy: -239.668 Base-Backbone interact. energy: 0.029 local terms energy: -245.051322 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -73.856 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -676.109076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.109076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.109076 (E_RNA) where: Base-Base interactions energy: -457.584 where: short stacking energy: -211.622 Base-Backbone interact. energy: -0.437 local terms energy: -218.087931 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -679.986863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.986863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.986863 (E_RNA) where: Base-Base interactions energy: -450.170 where: short stacking energy: -215.811 Base-Backbone interact. energy: -1.847 local terms energy: -227.970212 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -60.271 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -607.768442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.768442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768442 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -180.358 Base-Backbone interact. energy: 0.346 local terms energy: -211.813559 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -52.336 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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -437.613267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.613267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.613267 (E_RNA) where: Base-Base interactions energy: -265.453 where: short stacking energy: -140.993 Base-Backbone interact. energy: 0.655 local terms energy: -172.815889 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -375.656584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.656584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.656584 (E_RNA) where: Base-Base interactions energy: -218.907 where: short stacking energy: -112.204 Base-Backbone interact. energy: -0.886 local terms energy: -155.864090 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -25.007 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: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -317.792439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.792439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.792439 (E_RNA) where: Base-Base interactions energy: -167.401 where: short stacking energy: -91.086 Base-Backbone interact. energy: -1.302 local terms energy: -149.089753 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -23.500 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: 421 Temperature: 1.350000 Total energy: -191.252132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.252132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.252132 (E_RNA) where: Base-Base interactions energy: -66.597 where: short stacking energy: -56.196 Base-Backbone interact. energy: 0.802 local terms energy: -125.456737 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -26.700 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -767.584474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.584474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.584474 (E_RNA) where: Base-Base interactions energy: -529.077 where: short stacking energy: -223.811 Base-Backbone interact. energy: -2.250 local terms energy: -236.257210 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -760.626222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.626222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.626222 (E_RNA) where: Base-Base interactions energy: -508.521 where: short stacking energy: -248.174 Base-Backbone interact. energy: -0.343 local terms energy: -251.762591 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -72.708 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: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -752.253535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.253535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.253535 (E_RNA) where: Base-Base interactions energy: -497.426 where: short stacking energy: -227.084 Base-Backbone interact. energy: 0.525 local terms energy: -255.352394 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -70.103 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -690.976598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.976598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.976598 (E_RNA) where: Base-Base interactions energy: -458.625 where: short stacking energy: -218.675 Base-Backbone interact. energy: -0.755 local terms energy: -231.597228 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -599.726995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.726995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.726995 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.737 local terms energy: -196.826909 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -633.675308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.675308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.675308 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -187.244 Base-Backbone interact. energy: -1.637 local terms energy: -217.241541 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -47.002 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -462.430619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.430619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.430619 (E_RNA) where: Base-Base interactions energy: -296.373 where: short stacking energy: -157.863 Base-Backbone interact. energy: -1.104 local terms energy: -164.953304 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -398.830112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.830112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.830112 (E_RNA) where: Base-Base interactions energy: -223.365 where: short stacking energy: -135.820 Base-Backbone interact. energy: 0.028 local terms energy: -175.493123 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -320.004215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.004215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.004215 (E_RNA) where: Base-Base interactions energy: -169.316 where: short stacking energy: -96.149 Base-Backbone interact. energy: 0.409 local terms energy: -151.096971 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -12.405 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: 422 Temperature: 1.350000 Total energy: -222.435999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.435999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.435999 (E_RNA) where: Base-Base interactions energy: -72.411 where: short stacking energy: -65.171 Base-Backbone interact. energy: -0.617 local terms energy: -149.408148 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -4.133 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -784.809160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.809160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.809160 (E_RNA) where: Base-Base interactions energy: -539.207 where: short stacking energy: -225.852 Base-Backbone interact. energy: -2.627 local terms energy: -242.975455 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -68.283 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -757.794873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.794873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.794873 (E_RNA) where: Base-Base interactions energy: -509.720 where: short stacking energy: -245.679 Base-Backbone interact. energy: -0.206 local terms energy: -247.868427 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -33.774 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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -761.634632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.634632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.634632 (E_RNA) where: Base-Base interactions energy: -518.409 where: short stacking energy: -222.444 Base-Backbone interact. energy: -0.571 local terms energy: -242.654966 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -33.918 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: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -687.657781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.657781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.657781 (E_RNA) where: Base-Base interactions energy: -464.993 where: short stacking energy: -207.685 Base-Backbone interact. energy: -1.353 local terms energy: -221.312583 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -52.335 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: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -631.915326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.915326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.915326 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -200.729 Base-Backbone interact. energy: 0.800 local terms energy: -217.373796 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -507.240190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.240190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.240190 (E_RNA) where: Base-Base interactions energy: -324.363 where: short stacking energy: -166.271 Base-Backbone interact. energy: 0.264 local terms energy: -183.141328 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -36.871 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -596.648395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.648395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648395 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -179.834 Base-Backbone interact. energy: -0.179 local terms energy: -204.225663 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.023 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: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -401.291739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.291739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.291739 (E_RNA) where: Base-Base interactions energy: -246.312 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.695 local terms energy: -154.284067 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -302.968617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.968617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.968617 (E_RNA) where: Base-Base interactions energy: -160.329 where: short stacking energy: -96.110 Base-Backbone interact. energy: 1.180 local terms energy: -143.819076 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -15.796 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: 423 Temperature: 1.350000 Total energy: -220.149333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.149333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.149333 (E_RNA) where: Base-Base interactions energy: -85.059 where: short stacking energy: -65.755 Base-Backbone interact. energy: -1.103 local terms energy: -133.987428 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: 8.437 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -771.475589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.475589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.475589 (E_RNA) where: Base-Base interactions energy: -529.391 where: short stacking energy: -224.994 Base-Backbone interact. energy: -1.862 local terms energy: -240.222765 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -66.101 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -755.179079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.179079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.179079 (E_RNA) where: Base-Base interactions energy: -522.224 where: short stacking energy: -237.900 Base-Backbone interact. energy: -0.722 local terms energy: -232.233146 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -69.993 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: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -755.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.671957 (E_RNA) where: Base-Base interactions energy: -511.088 where: short stacking energy: -224.743 Base-Backbone interact. energy: -2.464 local terms energy: -242.119631 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -69.064 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -682.155854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.155854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.155854 (E_RNA) where: Base-Base interactions energy: -469.910 where: short stacking energy: -203.989 Base-Backbone interact. energy: -0.730 local terms energy: -211.514964 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -52.349 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: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -646.390046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.390046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.390046 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -198.774 Base-Backbone interact. energy: -0.318 local terms energy: -216.503779 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -521.953716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.953716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.953716 (E_RNA) where: Base-Base interactions energy: -332.270 where: short stacking energy: -183.328 Base-Backbone interact. energy: -0.059 local terms energy: -189.625108 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -49.719 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: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -604.450246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.450246 (E_RNA) where: Base-Base interactions energy: -415.903 where: short stacking energy: -194.808 Base-Backbone interact. energy: 1.295 local terms energy: -189.841925 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -387.453794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.453794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.453794 (E_RNA) where: Base-Base interactions energy: -221.312 where: short stacking energy: -123.909 Base-Backbone interact. energy: 2.090 local terms energy: -168.231968 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -19.399 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -313.595037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.595037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.595037 (E_RNA) where: Base-Base interactions energy: -187.634 where: short stacking energy: -119.392 Base-Backbone interact. energy: -0.790 local terms energy: -125.171436 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -13.190 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: 424 Temperature: 1.350000 Total energy: -204.273411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.273411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.273411 (E_RNA) where: Base-Base interactions energy: -90.454 where: short stacking energy: -71.641 Base-Backbone interact. energy: 0.099 local terms energy: -113.918406 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: 6.772 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -737.975969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.975969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.975969 (E_RNA) where: Base-Base interactions energy: -498.248 where: short stacking energy: -208.540 Base-Backbone interact. energy: -0.694 local terms energy: -239.034262 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -803.111328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.111328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.111328 (E_RNA) where: Base-Base interactions energy: -543.834 where: short stacking energy: -251.311 Base-Backbone interact. energy: -0.691 local terms energy: -258.586773 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -80.551 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -752.784510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.784510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.784510 (E_RNA) where: Base-Base interactions energy: -511.156 where: short stacking energy: -235.864 Base-Backbone interact. energy: -0.782 local terms energy: -240.845661 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -68.918 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -654.912895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.912895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.912895 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -196.073 Base-Backbone interact. energy: 1.379 local terms energy: -230.140879 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -650.054046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.054046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.054046 (E_RNA) where: Base-Base interactions energy: -418.837 where: short stacking energy: -201.502 Base-Backbone interact. energy: -0.954 local terms energy: -230.263284 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -61.166 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -586.564163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.564163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564163 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -177.764 Base-Backbone interact. energy: 1.187 local terms energy: -192.016557 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -488.755445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.755445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.755445 (E_RNA) where: Base-Base interactions energy: -312.277 where: short stacking energy: -163.867 Base-Backbone interact. energy: 5.579 local terms energy: -182.057462 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -395.753492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.753492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.753492 (E_RNA) where: Base-Base interactions energy: -222.037 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.614 local terms energy: -173.102287 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -24.992 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: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -362.299396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.299396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.299396 (E_RNA) where: Base-Base interactions energy: -207.384 where: short stacking energy: -122.257 Base-Backbone interact. energy: 2.009 local terms energy: -156.923691 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -207.001316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.001316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.001316 (E_RNA) where: Base-Base interactions energy: -92.177 where: short stacking energy: -71.945 Base-Backbone interact. energy: 0.589 local terms energy: -115.413417 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: 5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -790.068944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.068944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.068944 (E_RNA) where: Base-Base interactions energy: -541.058 where: short stacking energy: -255.741 Base-Backbone interact. energy: -0.170 local terms energy: -248.841194 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -718.239969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.239969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.239969 (E_RNA) where: Base-Base interactions energy: -475.210 where: short stacking energy: -199.770 Base-Backbone interact. energy: -1.760 local terms energy: -241.270782 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -749.005352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.005352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.005352 (E_RNA) where: Base-Base interactions energy: -503.089 where: short stacking energy: -243.294 Base-Backbone interact. energy: -1.841 local terms energy: -244.075121 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -72.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -704.277225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.277225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.277225 (E_RNA) where: Base-Base interactions energy: -482.508 where: short stacking energy: -232.923 Base-Backbone interact. energy: 1.378 local terms energy: -223.147469 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -62.351 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -648.662782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.662782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.662782 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -204.638 Base-Backbone interact. energy: -0.416 local terms energy: -218.746046 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -57.981 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: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -616.266928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.266928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.266928 (E_RNA) where: Base-Base interactions energy: -395.412 where: short stacking energy: -197.326 Base-Backbone interact. energy: 0.481 local terms energy: -221.336385 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -57.925 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: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -428.776481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.776481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.776481 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -127.857 Base-Backbone interact. energy: -1.719 local terms energy: -191.657134 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -27.057 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: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -430.040550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.040550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.040550 (E_RNA) where: Base-Base interactions energy: -264.371 where: short stacking energy: -147.202 Base-Backbone interact. energy: 4.908 local terms energy: -170.577448 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -364.714404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.714404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.714404 (E_RNA) where: Base-Base interactions energy: -204.215 where: short stacking energy: -99.679 Base-Backbone interact. energy: 1.743 local terms energy: -162.242014 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -220.944916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.944916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.944916 (E_RNA) where: Base-Base interactions energy: -109.114 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.872 local terms energy: -110.958900 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -1.061 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: 427 Temperature: 0.900000 Total energy: -784.716819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.716819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.716819 (E_RNA) where: Base-Base interactions energy: -542.803 where: short stacking energy: -250.477 Base-Backbone interact. energy: -1.320 local terms energy: -240.593536 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -75.421 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -770.465083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.465083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.465083 (E_RNA) where: Base-Base interactions energy: -526.119 where: short stacking energy: -241.830 Base-Backbone interact. energy: -0.898 local terms energy: -243.448426 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -41.350 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: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -713.355737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.355737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.355737 (E_RNA) where: Base-Base interactions energy: -481.714 where: short stacking energy: -197.347 Base-Backbone interact. energy: 5.913 local terms energy: -237.555059 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -33.442 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -690.589202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.589202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.589202 (E_RNA) where: Base-Base interactions energy: -471.818 where: short stacking energy: -211.019 Base-Backbone interact. energy: -0.465 local terms energy: -218.306735 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -60.612 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -649.301602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.301602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.301602 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -189.606 Base-Backbone interact. energy: -0.255 local terms energy: -223.644508 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -54.256 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -611.838340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.838340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.838340 (E_RNA) where: Base-Base interactions energy: -405.174 where: short stacking energy: -175.501 Base-Backbone interact. energy: 0.846 local terms energy: -207.509798 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -415.826393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.826393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.826393 (E_RNA) where: Base-Base interactions energy: -243.780 where: short stacking energy: -121.377 Base-Backbone interact. energy: -1.076 local terms energy: -170.969894 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -460.749751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.749751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.749751 (E_RNA) where: Base-Base interactions energy: -291.650 where: short stacking energy: -142.261 Base-Backbone interact. energy: -1.402 local terms energy: -167.697669 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -351.674099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.674099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.674099 (E_RNA) where: Base-Base interactions energy: -187.423 where: short stacking energy: -106.202 Base-Backbone interact. energy: 1.909 local terms energy: -166.159749 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -20.445 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -229.549765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.549765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.549765 (E_RNA) where: Base-Base interactions energy: -102.838 where: short stacking energy: -73.226 Base-Backbone interact. energy: -1.229 local terms energy: -125.482801 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -780.810809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.810809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.810809 (E_RNA) where: Base-Base interactions energy: -526.463 where: short stacking energy: -248.948 Base-Backbone interact. energy: -0.542 local terms energy: -253.806037 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -71.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -763.323424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.323424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.323424 (E_RNA) where: Base-Base interactions energy: -519.809 where: short stacking energy: -235.017 Base-Backbone interact. energy: -0.870 local terms energy: -242.644347 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -72.787 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -728.249852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.249852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.249852 (E_RNA) where: Base-Base interactions energy: -499.789 where: short stacking energy: -205.033 Base-Backbone interact. energy: -0.110 local terms energy: -228.350372 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -58.240 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -676.408418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.408418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.408418 (E_RNA) where: Base-Base interactions energy: -472.965 where: short stacking energy: -197.462 Base-Backbone interact. energy: -1.549 local terms energy: -201.894723 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -55.695 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: 428 Temperature: 1.100000 Total energy: -683.500762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.500762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.500762 (E_RNA) where: Base-Base interactions energy: -455.293 where: short stacking energy: -219.742 Base-Backbone interact. energy: -0.718 local terms energy: -227.490061 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -65.216 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -598.149286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.149286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.149286 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -187.902 Base-Backbone interact. energy: -0.542 local terms energy: -192.132033 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -49.294 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -495.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113836 (E_RNA) where: Base-Base interactions energy: -305.925 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.581 local terms energy: -188.608257 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -35.079 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -427.950468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.950468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.950468 (E_RNA) where: Base-Base interactions energy: -263.686 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.484 local terms energy: -163.780847 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -28.089 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: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -328.465836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.465836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.465836 (E_RNA) where: Base-Base interactions energy: -174.300 where: short stacking energy: -100.354 Base-Backbone interact. energy: -1.525 local terms energy: -152.640847 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -209.548415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.548415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.548415 (E_RNA) where: Base-Base interactions energy: -74.691 where: short stacking energy: -73.497 Base-Backbone interact. energy: -0.211 local terms energy: -134.646321 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: 4.186 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -789.829704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.829704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.829704 (E_RNA) where: Base-Base interactions energy: -534.491 where: short stacking energy: -249.272 Base-Backbone interact. energy: -0.500 local terms energy: -254.838925 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -69.116 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -761.057972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.057972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.057972 (E_RNA) where: Base-Base interactions energy: -518.844 where: short stacking energy: -234.058 Base-Backbone interact. energy: -1.318 local terms energy: -240.896276 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -68.219 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: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -761.290784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.290784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.290784 (E_RNA) where: Base-Base interactions energy: -524.463 where: short stacking energy: -240.541 Base-Backbone interact. energy: -0.527 local terms energy: -236.300995 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -72.024 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: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -684.346937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.346937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.346937 (E_RNA) where: Base-Base interactions energy: -467.282 where: short stacking energy: -194.839 Base-Backbone interact. energy: -0.744 local terms energy: -216.321282 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -57.429 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: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -675.838506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.838506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.838506 (E_RNA) where: Base-Base interactions energy: -461.948 where: short stacking energy: -200.120 Base-Backbone interact. energy: -0.914 local terms energy: -212.975992 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -58.325 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: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -595.431358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.431358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.431358 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -181.266 Base-Backbone interact. energy: -0.831 local terms energy: -186.315640 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -45.762 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: 429 Temperature: 1.200000 Total energy: -485.019891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.019891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.019891 (E_RNA) where: Base-Base interactions energy: -309.994 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.384 local terms energy: -174.641506 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -401.024025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.024025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.024025 (E_RNA) where: Base-Base interactions energy: -256.633 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.922 local terms energy: -143.469012 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -363.244738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.244738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.244738 (E_RNA) where: Base-Base interactions energy: -207.301 where: short stacking energy: -98.741 Base-Backbone interact. energy: -0.756 local terms energy: -155.187423 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -15.181 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -225.340418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.340418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.340418 (E_RNA) where: Base-Base interactions energy: -89.517 where: short stacking energy: -57.422 Base-Backbone interact. energy: 3.757 local terms energy: -139.580283 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -787.088112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.088112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.088112 (E_RNA) where: Base-Base interactions energy: -534.854 where: short stacking energy: -240.687 Base-Backbone interact. energy: -1.101 local terms energy: -251.133978 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -72.777 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: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -757.815880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.815880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.815880 (E_RNA) where: Base-Base interactions energy: -511.270 where: short stacking energy: -228.351 Base-Backbone interact. energy: 0.827 local terms energy: -247.372518 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -65.937 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -756.651629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.651629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.651629 (E_RNA) where: Base-Base interactions energy: -525.064 where: short stacking energy: -240.544 Base-Backbone interact. energy: -0.071 local terms energy: -231.517508 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -76.788 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -688.368146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.368146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.368146 (E_RNA) where: Base-Base interactions energy: -464.308 where: short stacking energy: -218.650 Base-Backbone interact. energy: -1.368 local terms energy: -222.692022 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -62.278 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: 430 Temperature: 1.100000 Total energy: -673.350542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.350542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.350542 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -188.111 Base-Backbone interact. energy: -0.302 local terms energy: -228.314934 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -613.225460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.225460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.225460 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -201.594 Base-Backbone interact. energy: -2.586 local terms energy: -200.840348 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -31.907 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -470.628138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.628138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.628138 (E_RNA) where: Base-Base interactions energy: -288.547 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.096 local terms energy: -181.985390 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -28.702 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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -366.003775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.003775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.003775 (E_RNA) where: Base-Base interactions energy: -213.419 where: short stacking energy: -115.087 Base-Backbone interact. energy: -1.388 local terms energy: -151.196138 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -307.012337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.012337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.012337 (E_RNA) where: Base-Base interactions energy: -170.242 where: short stacking energy: -90.571 Base-Backbone interact. energy: -0.469 local terms energy: -136.301457 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -12.562 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -205.195250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.195250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.195250 (E_RNA) where: Base-Base interactions energy: -94.022 where: short stacking energy: -52.962 Base-Backbone interact. energy: 3.127 local terms energy: -114.300724 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -791.285691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.285691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.285691 (E_RNA) where: Base-Base interactions energy: -540.434 where: short stacking energy: -250.159 Base-Backbone interact. energy: -1.256 local terms energy: -249.595227 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -74.016 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -756.949804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.949804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.949804 (E_RNA) where: Base-Base interactions energy: -513.654 where: short stacking energy: -230.245 Base-Backbone interact. energy: -0.062 local terms energy: -243.233518 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -70.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -755.981546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.981546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.981546 (E_RNA) where: Base-Base interactions energy: -510.151 where: short stacking energy: -227.836 Base-Backbone interact. energy: -0.090 local terms energy: -245.740550 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -72.163 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: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -722.184884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.184884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.184884 (E_RNA) where: Base-Base interactions energy: -494.315 where: short stacking energy: -223.811 Base-Backbone interact. energy: -1.474 local terms energy: -226.395602 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -70.932 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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -648.107087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.107087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.107087 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -199.971 Base-Backbone interact. energy: -0.188 local terms energy: -211.507039 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -55.956 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -591.822825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.822825 (E_RNA) where: Base-Base interactions energy: -397.563 where: short stacking energy: -198.043 Base-Backbone interact. energy: -0.192 local terms energy: -194.067647 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -50.734 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -480.860474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.860474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.860474 (E_RNA) where: Base-Base interactions energy: -303.430 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.083 local terms energy: -177.347331 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -37.416 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -355.707102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.707102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.707102 (E_RNA) where: Base-Base interactions energy: -195.682 where: short stacking energy: -122.647 Base-Backbone interact. energy: -0.145 local terms energy: -159.880247 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -350.924881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.924881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924881 (E_RNA) where: Base-Base interactions energy: -210.825 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.972 local terms energy: -139.128347 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -15.507 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -197.483463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.483463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.483463 (E_RNA) where: Base-Base interactions energy: -66.651 where: short stacking energy: -59.716 Base-Backbone interact. energy: -1.015 local terms energy: -129.818096 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: 5.946 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: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -796.370064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.370064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.370064 (E_RNA) where: Base-Base interactions energy: -536.913 where: short stacking energy: -252.954 Base-Backbone interact. energy: -0.143 local terms energy: -259.314874 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -753.256735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.256735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.256735 (E_RNA) where: Base-Base interactions energy: -512.937 where: short stacking energy: -224.051 Base-Backbone interact. energy: 0.000 local terms energy: -240.319707 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -64.967 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: 432 Temperature: 1.000000 Total energy: -749.779109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.779109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.779109 (E_RNA) where: Base-Base interactions energy: -518.663 where: short stacking energy: -232.239 Base-Backbone interact. energy: -0.065 local terms energy: -231.051398 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -74.944 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -703.001066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.001066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.001066 (E_RNA) where: Base-Base interactions energy: -472.743 where: short stacking energy: -232.133 Base-Backbone interact. energy: -0.449 local terms energy: -229.809180 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -63.163 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -648.364003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.364003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.364003 (E_RNA) where: Base-Base interactions energy: -449.588 where: short stacking energy: -199.128 Base-Backbone interact. energy: -0.601 local terms energy: -198.175362 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -53.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -603.679404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.679404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.679404 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -199.096 Base-Backbone interact. energy: -2.293 local terms energy: -213.001840 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -486.300019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.300019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.300019 (E_RNA) where: Base-Base interactions energy: -296.821 where: short stacking energy: -144.757 Base-Backbone interact. energy: 0.640 local terms energy: -190.119557 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -35.427 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: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -340.981395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.981395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.981395 (E_RNA) where: Base-Base interactions energy: -176.154 where: short stacking energy: -106.650 Base-Backbone interact. energy: -0.592 local terms energy: -164.235375 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -20.709 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: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -335.245330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.245330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.245330 (E_RNA) where: Base-Base interactions energy: -180.431 where: short stacking energy: -102.397 Base-Backbone interact. energy: 5.234 local terms energy: -160.048480 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -210.148040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.148040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.148040 (E_RNA) where: Base-Base interactions energy: -89.073 where: short stacking energy: -78.900 Base-Backbone interact. energy: -1.879 local terms energy: -119.196784 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -9.691 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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -800.754549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.754549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.754549 (E_RNA) where: Base-Base interactions energy: -556.194 where: short stacking energy: -248.554 Base-Backbone interact. energy: -0.703 local terms energy: -243.857384 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -73.694 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: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -742.425640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.425640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.425640 (E_RNA) where: Base-Base interactions energy: -509.423 where: short stacking energy: -243.189 Base-Backbone interact. energy: -0.974 local terms energy: -232.027700 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -27.880 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: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -735.921333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.921333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.921333 (E_RNA) where: Base-Base interactions energy: -500.352 where: short stacking energy: -216.055 Base-Backbone interact. energy: -3.049 local terms energy: -232.519773 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -65.994 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -706.866218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.866218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.866218 (E_RNA) where: Base-Base interactions energy: -480.717 where: short stacking energy: -222.168 Base-Backbone interact. energy: 1.481 local terms energy: -227.630343 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -697.609364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.609364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.609364 (E_RNA) where: Base-Base interactions energy: -481.924 where: short stacking energy: -215.990 Base-Backbone interact. energy: -1.651 local terms energy: -214.034144 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -60.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -589.133643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.133643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133643 (E_RNA) where: Base-Base interactions energy: -381.636 where: short stacking energy: -195.305 Base-Backbone interact. energy: -1.757 local terms energy: -205.741604 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -483.297794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.297794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.297794 (E_RNA) where: Base-Base interactions energy: -305.844 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.970 local terms energy: -176.483672 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -410.326267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.326267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.326267 (E_RNA) where: Base-Base interactions energy: -252.907 where: short stacking energy: -119.793 Base-Backbone interact. energy: -0.545 local terms energy: -156.874285 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -21.899 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -304.716484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.716484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.716484 (E_RNA) where: Base-Base interactions energy: -165.669 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.770 local terms energy: -138.277314 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -9.814 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: 433 Temperature: 1.350000 Total energy: -209.737941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.737941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.737941 (E_RNA) where: Base-Base interactions energy: -75.614 where: short stacking energy: -52.570 Base-Backbone interact. energy: -0.693 local terms energy: -133.430654 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: 9.165 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: 434 Temperature: 0.900000 Total energy: -794.705721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.705721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.705721 (E_RNA) where: Base-Base interactions energy: -537.862 where: short stacking energy: -233.253 Base-Backbone interact. energy: -1.227 local terms energy: -255.616499 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -67.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -753.200641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.200641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.200641 (E_RNA) where: Base-Base interactions energy: -509.767 where: short stacking energy: -234.872 Base-Backbone interact. energy: -1.194 local terms energy: -242.239672 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -65.301 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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -727.854781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.854781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.854781 (E_RNA) where: Base-Base interactions energy: -499.622 where: short stacking energy: -233.462 Base-Backbone interact. energy: -0.431 local terms energy: -227.801208 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -31.660 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: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -675.976307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.976307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.976307 (E_RNA) where: Base-Base interactions energy: -462.421 where: short stacking energy: -213.327 Base-Backbone interact. energy: -1.748 local terms energy: -211.807658 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -65.156 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: 434 Temperature: 1.100000 Total energy: -719.756907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.756907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.756907 (E_RNA) where: Base-Base interactions energy: -493.462 where: short stacking energy: -214.315 Base-Backbone interact. energy: -0.915 local terms energy: -225.380273 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -610.987238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.987238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.987238 (E_RNA) where: Base-Base interactions energy: -387.921 where: short stacking energy: -197.485 Base-Backbone interact. energy: -1.693 local terms energy: -221.373861 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -53.179 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: 434 Temperature: 1.200000 Total energy: -471.950741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.950741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.950741 (E_RNA) where: Base-Base interactions energy: -298.500 where: short stacking energy: -151.122 Base-Backbone interact. energy: -1.259 local terms energy: -172.191998 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -36.315 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: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -428.100684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.100684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.100684 (E_RNA) where: Base-Base interactions energy: -265.457 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.437 local terms energy: -162.207155 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -22.366 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: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -313.800267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.800267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.800267 (E_RNA) where: Base-Base interactions energy: -163.708 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.017 local terms energy: -150.075789 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -17.269 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -219.416390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.416390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.416390 (E_RNA) where: Base-Base interactions energy: -90.423 where: short stacking energy: -81.227 Base-Backbone interact. energy: -0.465 local terms energy: -128.528958 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -27.891 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -798.284138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.284138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.284138 (E_RNA) where: Base-Base interactions energy: -555.722 where: short stacking energy: -254.591 Base-Backbone interact. energy: -0.957 local terms energy: -241.605088 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -76.471 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -740.000073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.000073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.000073 (E_RNA) where: Base-Base interactions energy: -503.389 where: short stacking energy: -226.762 Base-Backbone interact. energy: -0.910 local terms energy: -235.701376 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -66.723 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: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -732.479206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.479206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.479206 (E_RNA) where: Base-Base interactions energy: -502.888 where: short stacking energy: -217.925 Base-Backbone interact. energy: -1.813 local terms energy: -227.779085 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -67.515 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -731.553791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.553791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.553791 (E_RNA) where: Base-Base interactions energy: -501.893 where: short stacking energy: -209.456 Base-Backbone interact. energy: -1.873 local terms energy: -227.787986 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -57.209 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -653.381645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.381645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.381645 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -212.883 Base-Backbone interact. energy: -1.232 local terms energy: -209.948113 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -62.620 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -633.373881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.373881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.373881 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -216.546 Base-Backbone interact. energy: -2.363 local terms energy: -194.763298 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -28.357 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -480.041430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.041430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.041430 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -157.274 Base-Backbone interact. energy: 2.202 local terms energy: -185.828225 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -408.539763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.539763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.539763 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -117.899 Base-Backbone interact. energy: -0.247 local terms energy: -174.476092 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -304.177382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.177382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.177382 (E_RNA) where: Base-Base interactions energy: -159.789 where: short stacking energy: -90.584 Base-Backbone interact. energy: -1.325 local terms energy: -143.063773 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -23.429 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -208.471194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.471194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.471194 (E_RNA) where: Base-Base interactions energy: -64.833 where: short stacking energy: -64.833 Base-Backbone interact. energy: 1.193 local terms energy: -144.831012 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: 0.602 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: 436 Temperature: 0.900000 Total energy: -786.395708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.395708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.395708 (E_RNA) where: Base-Base interactions energy: -548.083 where: short stacking energy: -258.788 Base-Backbone interact. energy: -1.099 local terms energy: -237.214356 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -73.795 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -738.068278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.068278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.068278 (E_RNA) where: Base-Base interactions energy: -507.901 where: short stacking energy: -227.389 Base-Backbone interact. energy: -0.770 local terms energy: -229.397871 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -730.387291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.387291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.387291 (E_RNA) where: Base-Base interactions energy: -494.416 where: short stacking energy: -228.115 Base-Backbone interact. energy: -0.843 local terms energy: -235.127409 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -59.577 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: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -699.845823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.845823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.845823 (E_RNA) where: Base-Base interactions energy: -476.044 where: short stacking energy: -224.371 Base-Backbone interact. energy: -0.556 local terms energy: -223.245566 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -63.127 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -684.777472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.777472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.777472 (E_RNA) where: Base-Base interactions energy: -457.394 where: short stacking energy: -209.994 Base-Backbone interact. energy: -0.370 local terms energy: -227.013165 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -62.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -670.887053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.887053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.887053 (E_RNA) where: Base-Base interactions energy: -457.541 where: short stacking energy: -202.962 Base-Backbone interact. energy: -0.902 local terms energy: -212.444469 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -66.908 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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -430.806833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.806833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.806833 (E_RNA) where: Base-Base interactions energy: -282.850 where: short stacking energy: -146.988 Base-Backbone interact. energy: 0.560 local terms energy: -148.516485 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -437.131785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.131785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.131785 (E_RNA) where: Base-Base interactions energy: -261.335 where: short stacking energy: -128.229 Base-Backbone interact. energy: -1.161 local terms energy: -174.635569 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -338.510691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.510691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.510691 (E_RNA) where: Base-Base interactions energy: -200.818 where: short stacking energy: -94.475 Base-Backbone interact. energy: -1.071 local terms energy: -136.621605 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -3.286 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: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -202.667956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.667956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.667956 (E_RNA) where: Base-Base interactions energy: -75.534 where: short stacking energy: -58.908 Base-Backbone interact. energy: 0.588 local terms energy: -127.722421 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -20.421 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -792.285556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.285556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.285556 (E_RNA) where: Base-Base interactions energy: -539.316 where: short stacking energy: -246.545 Base-Backbone interact. energy: -1.853 local terms energy: -251.116660 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -70.449 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -754.108840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.108840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.108840 (E_RNA) where: Base-Base interactions energy: -506.781 where: short stacking energy: -236.261 Base-Backbone interact. energy: 0.112 local terms energy: -247.439916 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -71.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -695.998407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.998407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.998407 (E_RNA) where: Base-Base interactions energy: -463.052 where: short stacking energy: -213.862 Base-Backbone interact. energy: -1.029 local terms energy: -231.917822 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -60.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -703.051260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.051260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.051260 (E_RNA) where: Base-Base interactions energy: -486.496 where: short stacking energy: -233.842 Base-Backbone interact. energy: -0.910 local terms energy: -215.645318 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -69.785 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -705.383457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.383457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.383457 (E_RNA) where: Base-Base interactions energy: -492.341 where: short stacking energy: -220.263 Base-Backbone interact. energy: -1.570 local terms energy: -211.472617 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -63.468 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: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -657.182174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.182174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.182174 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -190.636 Base-Backbone interact. energy: -0.916 local terms energy: -224.659150 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -436.205982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.205982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.205982 (E_RNA) where: Base-Base interactions energy: -253.051 where: short stacking energy: -122.711 Base-Backbone interact. energy: 4.457 local terms energy: -187.611176 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -20.784 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -476.740281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.740281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.740281 (E_RNA) where: Base-Base interactions energy: -291.374 where: short stacking energy: -142.564 Base-Backbone interact. energy: 0.627 local terms energy: -185.993849 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -320.925978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.925978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.925978 (E_RNA) where: Base-Base interactions energy: -173.624 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.896 local terms energy: -146.406632 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -11.887 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: 437 Temperature: 1.350000 Total energy: -273.503079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.503079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.503079 (E_RNA) where: Base-Base interactions energy: -140.127 where: short stacking energy: -76.045 Base-Backbone interact. energy: 1.872 local terms energy: -135.248783 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -794.645453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.645453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.645453 (E_RNA) where: Base-Base interactions energy: -544.670 where: short stacking energy: -243.950 Base-Backbone interact. energy: -0.905 local terms energy: -249.070960 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -75.321 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -735.671442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.671442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.671442 (E_RNA) where: Base-Base interactions energy: -478.635 where: short stacking energy: -242.923 Base-Backbone interact. energy: -1.068 local terms energy: -255.968025 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -72.844 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -705.368730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.368730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.368730 (E_RNA) where: Base-Base interactions energy: -477.231 where: short stacking energy: -221.323 Base-Backbone interact. energy: -0.112 local terms energy: -228.025711 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -690.497369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.497369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.497369 (E_RNA) where: Base-Base interactions energy: -455.072 where: short stacking energy: -212.284 Base-Backbone interact. energy: -1.165 local terms energy: -234.259946 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -64.197 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: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -694.861524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.861524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.861524 (E_RNA) where: Base-Base interactions energy: -471.543 where: short stacking energy: -219.676 Base-Backbone interact. energy: 3.192 local terms energy: -226.511155 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -62.981 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: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -628.176856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.176856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.176856 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -213.049 Base-Backbone interact. energy: -0.171 local terms energy: -204.122086 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -513.134972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.134972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.134972 (E_RNA) where: Base-Base interactions energy: -327.129 where: short stacking energy: -153.465 Base-Backbone interact. energy: 0.290 local terms energy: -186.295561 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -363.062664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.062664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.062664 (E_RNA) where: Base-Base interactions energy: -193.896 where: short stacking energy: -99.977 Base-Backbone interact. energy: 1.627 local terms energy: -170.793645 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -362.812206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.812206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.812206 (E_RNA) where: Base-Base interactions energy: -202.019 where: short stacking energy: -92.282 Base-Backbone interact. energy: 0.339 local terms energy: -161.132881 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -262.295513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.295513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.295513 (E_RNA) where: Base-Base interactions energy: -127.955 where: short stacking energy: -99.188 Base-Backbone interact. energy: -2.720 local terms energy: -131.620233 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -15.586 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -802.298383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.298383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.298383 (E_RNA) where: Base-Base interactions energy: -549.784 where: short stacking energy: -256.125 Base-Backbone interact. energy: -2.590 local terms energy: -249.924672 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -74.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -736.641438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.641438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.641438 (E_RNA) where: Base-Base interactions energy: -496.536 where: short stacking energy: -227.824 Base-Backbone interact. energy: -0.421 local terms energy: -239.684159 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -66.404 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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -705.052701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.052701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.052701 (E_RNA) where: Base-Base interactions energy: -459.886 where: short stacking energy: -235.599 Base-Backbone interact. energy: -0.052 local terms energy: -245.114851 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -705.235328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.235328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.235328 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -226.964 Base-Backbone interact. energy: -0.061 local terms energy: -237.792763 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -67.283 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -661.160695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.160695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.160695 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -199.954 Base-Backbone interact. energy: -2.497 local terms energy: -218.308017 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -647.021089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.021089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.021089 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -195.444 Base-Backbone interact. energy: 0.172 local terms energy: -214.079669 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -58.238 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: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -518.191786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.191786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191786 (E_RNA) where: Base-Base interactions energy: -321.411 where: short stacking energy: -158.511 Base-Backbone interact. energy: -1.410 local terms energy: -195.370801 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -400.170345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.170345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.170345 (E_RNA) where: Base-Base interactions energy: -236.748 where: short stacking energy: -127.756 Base-Backbone interact. energy: 0.636 local terms energy: -164.058733 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -20.346 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -377.933701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.933701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.933701 (E_RNA) where: Base-Base interactions energy: -216.748 where: short stacking energy: -119.799 Base-Backbone interact. energy: -1.065 local terms energy: -160.121371 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -33.257 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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -277.070417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.070417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.070417 (E_RNA) where: Base-Base interactions energy: -135.921 where: short stacking energy: -87.012 Base-Backbone interact. energy: 2.693 local terms energy: -143.841767 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -6.922 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: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -799.827883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.827883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.827883 (E_RNA) where: Base-Base interactions energy: -547.897 where: short stacking energy: -235.981 Base-Backbone interact. energy: 0.926 local terms energy: -252.857613 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -73.673 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -738.688441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.688441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.688441 (E_RNA) where: Base-Base interactions energy: -501.584 where: short stacking energy: -221.200 Base-Backbone interact. energy: -0.203 local terms energy: -236.900905 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -66.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -703.035880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.035880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.035880 (E_RNA) where: Base-Base interactions energy: -461.758 where: short stacking energy: -239.446 Base-Backbone interact. energy: -1.419 local terms energy: -239.858445 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -36.971 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -737.730304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.730304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.730304 (E_RNA) where: Base-Base interactions energy: -501.043 where: short stacking energy: -240.830 Base-Backbone interact. energy: -0.563 local terms energy: -236.123732 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -74.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -678.934348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.934348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.934348 (E_RNA) where: Base-Base interactions energy: -447.220 where: short stacking energy: -216.410 Base-Backbone interact. energy: -0.111 local terms energy: -231.602872 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -67.556 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -672.700546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.700546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.700546 (E_RNA) where: Base-Base interactions energy: -442.695 where: short stacking energy: -210.956 Base-Backbone interact. energy: -0.354 local terms energy: -229.651646 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -67.118 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: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -518.726938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.726938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.726938 (E_RNA) where: Base-Base interactions energy: -315.688 where: short stacking energy: -155.755 Base-Backbone interact. energy: -1.633 local terms energy: -201.405804 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -406.931187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.931187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.931187 (E_RNA) where: Base-Base interactions energy: -243.599 where: short stacking energy: -121.110 Base-Backbone interact. energy: -0.830 local terms energy: -162.502723 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -22.314 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -376.317838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.317838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317838 (E_RNA) where: Base-Base interactions energy: -222.534 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.212 local terms energy: -153.572422 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -15.734 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -268.601290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.601290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.601290 (E_RNA) where: Base-Base interactions energy: -135.082 where: short stacking energy: -73.059 Base-Backbone interact. energy: 2.120 local terms energy: -135.638721 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -12.238 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: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -795.953875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.953875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.953875 (E_RNA) where: Base-Base interactions energy: -540.112 where: short stacking energy: -243.395 Base-Backbone interact. energy: 0.879 local terms energy: -256.721544 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -73.319 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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -729.257385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.257385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.257385 (E_RNA) where: Base-Base interactions energy: -494.364 where: short stacking energy: -230.958 Base-Backbone interact. energy: -1.063 local terms energy: -233.830458 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -67.644 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -733.524639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.524639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.524639 (E_RNA) where: Base-Base interactions energy: -496.526 where: short stacking energy: -240.201 Base-Backbone interact. energy: -0.704 local terms energy: -236.294390 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -78.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -727.606120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.606120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.606120 (E_RNA) where: Base-Base interactions energy: -486.865 where: short stacking energy: -240.294 Base-Backbone interact. energy: -0.135 local terms energy: -240.606099 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -72.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -671.632772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.632772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.632772 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -228.812 Base-Backbone interact. energy: -1.174 local terms energy: -229.407814 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -666.974650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.974650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.974650 (E_RNA) where: Base-Base interactions energy: -450.975 where: short stacking energy: -203.740 Base-Backbone interact. energy: -0.880 local terms energy: -215.119188 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -54.161 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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -510.380698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.380698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.380698 (E_RNA) where: Base-Base interactions energy: -326.090 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.804 local terms energy: -183.486804 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -38.769 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: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -404.534499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.534499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.534499 (E_RNA) where: Base-Base interactions energy: -228.959 where: short stacking energy: -129.863 Base-Backbone interact. energy: 0.731 local terms energy: -176.306034 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -22.174 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -357.438844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.438844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.438844 (E_RNA) where: Base-Base interactions energy: -205.863 where: short stacking energy: -100.793 Base-Backbone interact. energy: 0.048 local terms energy: -151.624086 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -4.536 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -265.141204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.141204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.141204 (E_RNA) where: Base-Base interactions energy: -126.811 where: short stacking energy: -68.218 Base-Backbone interact. energy: -0.854 local terms energy: -137.476787 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -766.834542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.834542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.834542 (E_RNA) where: Base-Base interactions energy: -515.642 where: short stacking energy: -244.921 Base-Backbone interact. energy: -0.192 local terms energy: -251.000772 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -783.245071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.245071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.245071 (E_RNA) where: Base-Base interactions energy: -529.666 where: short stacking energy: -230.217 Base-Backbone interact. energy: -1.876 local terms energy: -251.703648 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -67.494 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: 442 Temperature: 1.000000 Total energy: -733.166696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.166696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.166696 (E_RNA) where: Base-Base interactions energy: -493.064 where: short stacking energy: -231.819 Base-Backbone interact. energy: -0.859 local terms energy: -239.243430 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -72.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -704.022873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.022873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.022873 (E_RNA) where: Base-Base interactions energy: -471.324 where: short stacking energy: -211.588 Base-Backbone interact. energy: -1.120 local terms energy: -231.578566 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -680.020574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.020574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.020574 (E_RNA) where: Base-Base interactions energy: -453.172 where: short stacking energy: -204.744 Base-Backbone interact. energy: -0.619 local terms energy: -226.229684 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -64.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -611.219084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.219084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.219084 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -192.005 Base-Backbone interact. energy: 0.751 local terms energy: -185.674139 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -10.116 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -491.659780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.659780 (E_RNA) where: Base-Base interactions energy: -313.090 where: short stacking energy: -151.537 Base-Backbone interact. energy: -1.131 local terms energy: -177.439052 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -419.519421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.519421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.519421 (E_RNA) where: Base-Base interactions energy: -249.961 where: short stacking energy: -132.735 Base-Backbone interact. energy: -1.468 local terms energy: -168.090134 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -24.004 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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -385.873355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.873355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.873355 (E_RNA) where: Base-Base interactions energy: -212.705 where: short stacking energy: -112.976 Base-Backbone interact. energy: -1.315 local terms energy: -171.853334 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -204.208623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.208623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.208623 (E_RNA) where: Base-Base interactions energy: -77.292 where: short stacking energy: -61.979 Base-Backbone interact. energy: 0.002 local terms energy: -126.918485 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: 1.556 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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -769.131824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.131824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.131824 (E_RNA) where: Base-Base interactions energy: -519.266 where: short stacking energy: -243.162 Base-Backbone interact. energy: -0.784 local terms energy: -249.082010 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -755.087626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.087626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.087626 (E_RNA) where: Base-Base interactions energy: -513.286 where: short stacking energy: -236.094 Base-Backbone interact. energy: -0.694 local terms energy: -241.108175 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -771.469086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.469086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.469086 (E_RNA) where: Base-Base interactions energy: -531.256 where: short stacking energy: -241.319 Base-Backbone interact. energy: -0.145 local terms energy: -240.067599 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -73.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -707.914595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.914595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.914595 (E_RNA) where: Base-Base interactions energy: -482.385 where: short stacking energy: -210.680 Base-Backbone interact. energy: -0.161 local terms energy: -225.368811 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -64.941 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: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -674.540253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.540253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.540253 (E_RNA) where: Base-Base interactions energy: -448.882 where: short stacking energy: -204.279 Base-Backbone interact. energy: -0.055 local terms energy: -225.602947 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -62.909 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: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -627.891264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.891264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.891264 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -209.668 Base-Backbone interact. energy: -1.321 local terms energy: -201.998244 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -58.579 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -496.139175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.139175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.139175 (E_RNA) where: Base-Base interactions energy: -317.429 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.796 local terms energy: -177.914363 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -33.227 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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -372.586720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.586720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.586720 (E_RNA) where: Base-Base interactions energy: -216.168 where: short stacking energy: -109.925 Base-Backbone interact. energy: -0.808 local terms energy: -155.610257 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -21.989 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: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -352.811873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.811873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.811873 (E_RNA) where: Base-Base interactions energy: -199.194 where: short stacking energy: -99.019 Base-Backbone interact. energy: -1.741 local terms energy: -151.877112 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -15.022 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: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -223.529568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.529568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.529568 (E_RNA) where: Base-Base interactions energy: -88.706 where: short stacking energy: -69.126 Base-Backbone interact. energy: -0.214 local terms energy: -134.608964 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -743.328403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.328403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.328403 (E_RNA) where: Base-Base interactions energy: -499.527 where: short stacking energy: -236.013 Base-Backbone interact. energy: -0.261 local terms energy: -243.540621 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -36.909 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: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -753.724213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.724213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.724213 (E_RNA) where: Base-Base interactions energy: -504.594 where: short stacking energy: -231.718 Base-Backbone interact. energy: -1.260 local terms energy: -247.870298 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -75.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -759.116661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.116661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.116661 (E_RNA) where: Base-Base interactions energy: -525.564 where: short stacking energy: -234.782 Base-Backbone interact. energy: -0.149 local terms energy: -233.403736 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -69.865 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -685.267312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.267312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.267312 (E_RNA) where: Base-Base interactions energy: -473.253 where: short stacking energy: -207.481 Base-Backbone interact. energy: -1.022 local terms energy: -210.991918 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -679.487443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.487443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.487443 (E_RNA) where: Base-Base interactions energy: -472.497 where: short stacking energy: -213.096 Base-Backbone interact. energy: -0.239 local terms energy: -206.750909 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -63.031 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -643.503493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.503493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.503493 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -204.855 Base-Backbone interact. energy: -0.792 local terms energy: -210.036701 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -55.842 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -458.835062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.835062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.835062 (E_RNA) where: Base-Base interactions energy: -278.914 where: short stacking energy: -143.342 Base-Backbone interact. energy: -1.266 local terms energy: -178.655375 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -24.756 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: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -395.545369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.545369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.545369 (E_RNA) where: Base-Base interactions energy: -233.766 where: short stacking energy: -131.312 Base-Backbone interact. energy: 0.501 local terms energy: -162.280058 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -31.399 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -359.477396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.477396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.477396 (E_RNA) where: Base-Base interactions energy: -216.388 where: short stacking energy: -117.466 Base-Backbone interact. energy: -0.763 local terms energy: -142.326560 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -263.072609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.072609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.072609 (E_RNA) where: Base-Base interactions energy: -115.556 where: short stacking energy: -77.675 Base-Backbone interact. energy: 1.358 local terms energy: -148.874199 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -766.348471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.348471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.348471 (E_RNA) where: Base-Base interactions energy: -525.393 where: short stacking energy: -243.970 Base-Backbone interact. energy: -0.303 local terms energy: -240.652563 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -65.562 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: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -771.676927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.676927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.676927 (E_RNA) where: Base-Base interactions energy: -536.634 where: short stacking energy: -231.705 Base-Backbone interact. energy: -1.342 local terms energy: -233.700699 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -32.847 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -729.784201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.784201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.784201 (E_RNA) where: Base-Base interactions energy: -489.365 where: short stacking energy: -214.563 Base-Backbone interact. energy: -2.035 local terms energy: -238.384105 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -66.155 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: 445 Temperature: 1.050000 Total energy: -697.468403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.468403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.468403 (E_RNA) where: Base-Base interactions energy: -467.850 where: short stacking energy: -207.876 Base-Backbone interact. energy: 0.204 local terms energy: -229.822412 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -36.515 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -662.813108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.813108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.813108 (E_RNA) where: Base-Base interactions energy: -445.258 where: short stacking energy: -208.313 Base-Backbone interact. energy: -0.348 local terms energy: -217.207163 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -30.277 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -651.086876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.086876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.086876 (E_RNA) where: Base-Base interactions energy: -421.169 where: short stacking energy: -194.587 Base-Backbone interact. energy: -2.249 local terms energy: -227.669235 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -452.840686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.840686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.840686 (E_RNA) where: Base-Base interactions energy: -270.918 where: short stacking energy: -141.134 Base-Backbone interact. energy: -4.031 local terms energy: -177.891862 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -32.804 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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -409.603216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.603216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.603216 (E_RNA) where: Base-Base interactions energy: -236.164 where: short stacking energy: -118.937 Base-Backbone interact. energy: 0.370 local terms energy: -173.809028 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -357.324729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.324729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.324729 (E_RNA) where: Base-Base interactions energy: -206.837 where: short stacking energy: -113.088 Base-Backbone interact. energy: -1.425 local terms energy: -149.063098 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -20.002 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -285.933403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.933403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.933403 (E_RNA) where: Base-Base interactions energy: -150.956 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.767 local terms energy: -134.209871 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -782.515342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.515342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.515342 (E_RNA) where: Base-Base interactions energy: -544.123 where: short stacking energy: -239.778 Base-Backbone interact. energy: -0.179 local terms energy: -238.212587 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -66.484 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -744.994272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.994272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.994272 (E_RNA) where: Base-Base interactions energy: -508.322 where: short stacking energy: -236.088 Base-Backbone interact. energy: -0.685 local terms energy: -235.987165 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -70.844 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -707.916513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.916513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.916513 (E_RNA) where: Base-Base interactions energy: -482.381 where: short stacking energy: -229.562 Base-Backbone interact. energy: -0.372 local terms energy: -225.163229 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -63.977 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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -688.799307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.799307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.799307 (E_RNA) where: Base-Base interactions energy: -473.553 where: short stacking energy: -203.915 Base-Backbone interact. energy: -3.542 local terms energy: -211.703864 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -61.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -654.168429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.168429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.168429 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -200.736 Base-Backbone interact. energy: -0.794 local terms energy: -215.335695 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -57.183 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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -606.673901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.673901 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -196.621 Base-Backbone interact. energy: -1.211 local terms energy: -200.937663 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -35.771 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: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -456.458701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.458701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.458701 (E_RNA) where: Base-Base interactions energy: -277.475 where: short stacking energy: -146.708 Base-Backbone interact. energy: 0.230 local terms energy: -179.213086 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -33.737 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: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -326.561019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.561019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.561019 (E_RNA) where: Base-Base interactions energy: -175.233 where: short stacking energy: -97.155 Base-Backbone interact. energy: 0.680 local terms energy: -152.007668 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -18.391 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: 446 Temperature: 1.300000 Total energy: -352.871981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.871981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.871981 (E_RNA) where: Base-Base interactions energy: -192.570 where: short stacking energy: -114.066 Base-Backbone interact. energy: 1.529 local terms energy: -161.831709 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -21.351 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -246.865668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.865668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.865668 (E_RNA) where: Base-Base interactions energy: -122.250 where: short stacking energy: -81.533 Base-Backbone interact. energy: 1.686 local terms energy: -126.302063 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: 4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -783.924422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.924422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.924422 (E_RNA) where: Base-Base interactions energy: -539.018 where: short stacking energy: -248.784 Base-Backbone interact. energy: 1.077 local terms energy: -245.983491 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -72.517 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -747.443993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.443993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.443993 (E_RNA) where: Base-Base interactions energy: -503.165 where: short stacking energy: -239.442 Base-Backbone interact. energy: -0.324 local terms energy: -243.955115 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -69.063 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -722.063011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.063011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.063011 (E_RNA) where: Base-Base interactions energy: -491.093 where: short stacking energy: -216.204 Base-Backbone interact. energy: -0.263 local terms energy: -230.707159 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -68.264 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: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -685.765653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.765653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.765653 (E_RNA) where: Base-Base interactions energy: -461.910 where: short stacking energy: -190.638 Base-Backbone interact. energy: -1.041 local terms energy: -222.814193 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -55.014 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: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -646.405560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.405560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.405560 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -198.676 Base-Backbone interact. energy: -1.418 local terms energy: -218.929788 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -61.260 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: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -637.530332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.530332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.530332 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -169.264 Base-Backbone interact. energy: -1.144 local terms energy: -221.607350 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -488.923334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.923334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.923334 (E_RNA) where: Base-Base interactions energy: -300.736 where: short stacking energy: -162.062 Base-Backbone interact. energy: -3.209 local terms energy: -184.978567 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -323.502601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.502601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.502601 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -112.673 Base-Backbone interact. energy: -2.826 local terms energy: -150.705968 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -293.814570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.814570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.814570 (E_RNA) where: Base-Base interactions energy: -154.631 where: short stacking energy: -96.715 Base-Backbone interact. energy: 0.798 local terms energy: -139.981431 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -242.474649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.474649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.474649 (E_RNA) where: Base-Base interactions energy: -115.914 where: short stacking energy: -83.191 Base-Backbone interact. energy: -2.692 local terms energy: -123.868951 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -1.637 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: 448 Temperature: 0.900000 Total energy: -787.665968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.665968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.665968 (E_RNA) where: Base-Base interactions energy: -538.248 where: short stacking energy: -241.218 Base-Backbone interact. energy: -1.560 local terms energy: -247.857573 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -72.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -745.095021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.095021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.095021 (E_RNA) where: Base-Base interactions energy: -507.131 where: short stacking energy: -238.026 Base-Backbone interact. energy: -0.143 local terms energy: -237.821151 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -69.336 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -744.466931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.466931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.466931 (E_RNA) where: Base-Base interactions energy: -506.897 where: short stacking energy: -220.992 Base-Backbone interact. energy: -0.556 local terms energy: -237.013168 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -71.993 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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -682.740013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.740013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.740013 (E_RNA) where: Base-Base interactions energy: -469.668 where: short stacking energy: -218.800 Base-Backbone interact. energy: -0.803 local terms energy: -212.268178 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -61.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -656.846314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.846314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.846314 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -199.132 Base-Backbone interact. energy: -1.127 local terms energy: -217.472233 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -628.297380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.297380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.297380 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -180.441 Base-Backbone interact. energy: -2.152 local terms energy: -203.933188 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -498.664761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.664761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.664761 (E_RNA) where: Base-Base interactions energy: -321.915 where: short stacking energy: -155.594 Base-Backbone interact. energy: -1.294 local terms energy: -175.455086 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -35.180 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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -345.603096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.603096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.603096 (E_RNA) where: Base-Base interactions energy: -198.205 where: short stacking energy: -105.686 Base-Backbone interact. energy: 1.435 local terms energy: -148.833541 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -5.874 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: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -244.581515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.581515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.581515 (E_RNA) where: Base-Base interactions energy: -101.147 where: short stacking energy: -65.316 Base-Backbone interact. energy: -0.988 local terms energy: -142.447098 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -0.399 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: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -324.393339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.393339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.393339 (E_RNA) where: Base-Base interactions energy: -177.135 where: short stacking energy: -115.239 Base-Backbone interact. energy: -2.446 local terms energy: -144.812799 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -2.058 tors. eta vs tors. theta energy: -13.375 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: 449 Temperature: 0.900000 Total energy: -795.470251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.470251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.470251 (E_RNA) where: Base-Base interactions energy: -551.862 where: short stacking energy: -251.544 Base-Backbone interact. energy: -0.880 local terms energy: -242.728030 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -72.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -752.125503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.125503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.125503 (E_RNA) where: Base-Base interactions energy: -506.351 where: short stacking energy: -239.550 Base-Backbone interact. energy: -0.434 local terms energy: -245.341217 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -70.828 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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -723.253872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.253872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.253872 (E_RNA) where: Base-Base interactions energy: -505.676 where: short stacking energy: -242.821 Base-Backbone interact. energy: -1.671 local terms energy: -215.906896 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -71.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -683.976046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.976046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.976046 (E_RNA) where: Base-Base interactions energy: -451.195 where: short stacking energy: -215.319 Base-Backbone interact. energy: -0.749 local terms energy: -232.032364 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -713.299808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.299808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.299808 (E_RNA) where: Base-Base interactions energy: -477.203 where: short stacking energy: -224.972 Base-Backbone interact. energy: -0.008 local terms energy: -236.089452 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -73.607 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: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -621.211543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.211543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.211543 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -200.651 Base-Backbone interact. energy: -0.343 local terms energy: -192.998406 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -52.214 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -507.073143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.073143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.073143 (E_RNA) where: Base-Base interactions energy: -314.703 where: short stacking energy: -144.995 Base-Backbone interact. energy: -1.068 local terms energy: -191.302118 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -358.409121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.409121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.409121 (E_RNA) where: Base-Base interactions energy: -213.732 where: short stacking energy: -101.444 Base-Backbone interact. energy: -0.462 local terms energy: -144.214935 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -256.724995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.724995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.724995 (E_RNA) where: Base-Base interactions energy: -130.839 where: short stacking energy: -82.508 Base-Backbone interact. energy: 1.011 local terms energy: -126.896238 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -268.406215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.406215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.406215 (E_RNA) where: Base-Base interactions energy: -127.043 where: short stacking energy: -74.709 Base-Backbone interact. energy: -0.735 local terms energy: -140.628062 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -805.752029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.752029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.752029 (E_RNA) where: Base-Base interactions energy: -554.940 where: short stacking energy: -250.065 Base-Backbone interact. energy: -1.444 local terms energy: -249.367875 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -77.602 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -751.055873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.055873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.055873 (E_RNA) where: Base-Base interactions energy: -516.684 where: short stacking energy: -237.195 Base-Backbone interact. energy: -0.349 local terms energy: -234.022590 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -32.135 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: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -735.340769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.340769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.340769 (E_RNA) where: Base-Base interactions energy: -478.544 where: short stacking energy: -231.054 Base-Backbone interact. energy: -0.981 local terms energy: -255.815556 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -73.612 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: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -682.007427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.007427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.007427 (E_RNA) where: Base-Base interactions energy: -446.846 where: short stacking energy: -205.706 Base-Backbone interact. energy: -0.751 local terms energy: -234.409886 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -694.781645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.781645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.781645 (E_RNA) where: Base-Base interactions energy: -479.134 where: short stacking energy: -223.874 Base-Backbone interact. energy: -1.839 local terms energy: -213.808854 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -596.813150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813150 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -185.005 Base-Backbone interact. energy: -2.285 local terms energy: -200.441096 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -564.665612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.665612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.665612 (E_RNA) where: Base-Base interactions energy: -352.762 where: short stacking energy: -161.448 Base-Backbone interact. energy: -2.417 local terms energy: -209.486115 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -42.998 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -348.520636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.520636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.520636 (E_RNA) where: Base-Base interactions energy: -200.459 where: short stacking energy: -100.192 Base-Backbone interact. energy: -0.658 local terms energy: -147.403547 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -17.943 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -270.512622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.512622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.512622 (E_RNA) where: Base-Base interactions energy: -137.953 where: short stacking energy: -97.889 Base-Backbone interact. energy: 0.705 local terms energy: -133.264372 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -210.537529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.537529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.537529 (E_RNA) where: Base-Base interactions energy: -90.883 where: short stacking energy: -49.763 Base-Backbone interact. energy: -2.513 local terms energy: -117.141254 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: 3.777 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: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -802.290096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.290096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.290096 (E_RNA) where: Base-Base interactions energy: -555.569 where: short stacking energy: -245.906 Base-Backbone interact. energy: -0.667 local terms energy: -246.054302 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -72.300 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -740.013773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.013773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.013773 (E_RNA) where: Base-Base interactions energy: -497.277 where: short stacking energy: -234.894 Base-Backbone interact. energy: -0.622 local terms energy: -242.115223 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -70.705 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: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -728.089740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.089740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.089740 (E_RNA) where: Base-Base interactions energy: -496.878 where: short stacking energy: -236.384 Base-Backbone interact. energy: -2.060 local terms energy: -229.151085 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -70.378 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -719.519436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.519436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.519436 (E_RNA) where: Base-Base interactions energy: -478.952 where: short stacking energy: -228.171 Base-Backbone interact. energy: -0.383 local terms energy: -240.184079 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -68.317 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -667.204869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.204869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.204869 (E_RNA) where: Base-Base interactions energy: -454.370 where: short stacking energy: -204.647 Base-Backbone interact. energy: -1.345 local terms energy: -211.489081 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -58.032 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: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -592.442631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.442631 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -177.018 Base-Backbone interact. energy: 0.088 local terms energy: -192.524360 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -41.969 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: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -516.769998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.769998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.769998 (E_RNA) where: Base-Base interactions energy: -344.600 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.927 local terms energy: -171.243710 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -348.317055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.317055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.317055 (E_RNA) where: Base-Base interactions energy: -186.389 where: short stacking energy: -112.223 Base-Backbone interact. energy: -0.692 local terms energy: -161.236735 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -296.401428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.401428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.401428 (E_RNA) where: Base-Base interactions energy: -144.033 where: short stacking energy: -76.711 Base-Backbone interact. energy: -1.102 local terms energy: -151.266366 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -3.194 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -216.077088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.077088 (E_RNA) where: Base-Base interactions energy: -78.437 where: short stacking energy: -75.616 Base-Backbone interact. energy: 0.147 local terms energy: -137.786588 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -801.961253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.961253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.961253 (E_RNA) where: Base-Base interactions energy: -546.929 where: short stacking energy: -236.205 Base-Backbone interact. energy: -0.826 local terms energy: -254.206090 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -74.933 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: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -755.691018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.691018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.691018 (E_RNA) where: Base-Base interactions energy: -513.929 where: short stacking energy: -246.690 Base-Backbone interact. energy: -1.323 local terms energy: -240.439233 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -75.867 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: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -718.111345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.111345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.111345 (E_RNA) where: Base-Base interactions energy: -497.063 where: short stacking energy: -217.482 Base-Backbone interact. energy: -0.991 local terms energy: -220.058307 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -66.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -699.764816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.764816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.764816 (E_RNA) where: Base-Base interactions energy: -459.266 where: short stacking energy: -209.384 Base-Backbone interact. energy: -0.653 local terms energy: -239.845575 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -64.582 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -671.485561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.485561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.485561 (E_RNA) where: Base-Base interactions energy: -453.777 where: short stacking energy: -203.961 Base-Backbone interact. energy: 0.547 local terms energy: -218.255359 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -612.059602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.059602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.059602 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -197.188 Base-Backbone interact. energy: 1.213 local terms energy: -185.136964 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -454.763561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.763561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.763561 (E_RNA) where: Base-Base interactions energy: -259.471 where: short stacking energy: -128.276 Base-Backbone interact. energy: -1.474 local terms energy: -193.818484 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -341.634897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.634897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.634897 (E_RNA) where: Base-Base interactions energy: -191.267 where: short stacking energy: -116.995 Base-Backbone interact. energy: -0.547 local terms energy: -149.820879 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -17.269 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -347.037517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.037517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.037517 (E_RNA) where: Base-Base interactions energy: -195.161 where: short stacking energy: -112.083 Base-Backbone interact. energy: 1.242 local terms energy: -153.119052 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -18.619 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -197.109082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.109082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.109082 (E_RNA) where: Base-Base interactions energy: -68.074 where: short stacking energy: -59.381 Base-Backbone interact. energy: -0.981 local terms energy: -128.053690 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: 3.046 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -813.571084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.571084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.571084 (E_RNA) where: Base-Base interactions energy: -554.215 where: short stacking energy: -252.405 Base-Backbone interact. energy: -0.914 local terms energy: -258.442728 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -75.318 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -742.889477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.889477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.889477 (E_RNA) where: Base-Base interactions energy: -493.230 where: short stacking energy: -235.264 Base-Backbone interact. energy: -1.882 local terms energy: -247.777338 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -74.187 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: 453 Temperature: 1.000000 Total energy: -761.122145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.122145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.122145 (E_RNA) where: Base-Base interactions energy: -517.116 where: short stacking energy: -239.532 Base-Backbone interact. energy: -0.705 local terms energy: -243.301130 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -720.277198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.277198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.277198 (E_RNA) where: Base-Base interactions energy: -479.808 where: short stacking energy: -232.980 Base-Backbone interact. energy: 0.324 local terms energy: -240.793237 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -67.095 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -651.366457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.366457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.366457 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -193.290 Base-Backbone interact. energy: -0.927 local terms energy: -222.827933 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -61.092 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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -578.966876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.966876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.966876 (E_RNA) where: Base-Base interactions energy: -365.985 where: short stacking energy: -171.702 Base-Backbone interact. energy: -1.869 local terms energy: -211.112767 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -42.209 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: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -469.384825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.384825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.384825 (E_RNA) where: Base-Base interactions energy: -307.489 where: short stacking energy: -147.431 Base-Backbone interact. energy: -1.045 local terms energy: -160.850778 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -26.106 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: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -357.011620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.011620 (E_RNA) where: Base-Base interactions energy: -205.904 where: short stacking energy: -102.577 Base-Backbone interact. energy: 2.942 local terms energy: -154.049135 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -303.946440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.946440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.946440 (E_RNA) where: Base-Base interactions energy: -175.647 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.807 local terms energy: -127.492564 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -12.807 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -198.849752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.849752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.849752 (E_RNA) where: Base-Base interactions energy: -65.943 where: short stacking energy: -55.071 Base-Backbone interact. energy: -0.554 local terms energy: -132.353204 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: 6.118 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -804.092972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.092972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.092972 (E_RNA) where: Base-Base interactions energy: -550.837 where: short stacking energy: -255.232 Base-Backbone interact. energy: -0.483 local terms energy: -252.772639 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -73.599 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -758.848018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.848018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.848018 (E_RNA) where: Base-Base interactions energy: -522.912 where: short stacking energy: -240.381 Base-Backbone interact. energy: -0.106 local terms energy: -235.829071 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -74.919 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: 454 Temperature: 1.000000 Total energy: -744.468133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.468133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.468133 (E_RNA) where: Base-Base interactions energy: -499.203 where: short stacking energy: -232.466 Base-Backbone interact. energy: -0.562 local terms energy: -244.703135 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -711.784106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.784106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.784106 (E_RNA) where: Base-Base interactions energy: -470.821 where: short stacking energy: -215.329 Base-Backbone interact. energy: -1.164 local terms energy: -239.798602 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -69.363 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -665.470447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.470447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.470447 (E_RNA) where: Base-Base interactions energy: -457.380 where: short stacking energy: -215.216 Base-Backbone interact. energy: -0.770 local terms energy: -207.320557 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -54.983 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -606.124427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.124427 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -192.980 Base-Backbone interact. energy: -0.625 local terms energy: -196.788753 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -42.315 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: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -454.164748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.164748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.164748 (E_RNA) where: Base-Base interactions energy: -290.234 where: short stacking energy: -138.423 Base-Backbone interact. energy: -0.150 local terms energy: -163.781035 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -409.470447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.470447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.470447 (E_RNA) where: Base-Base interactions energy: -242.486 where: short stacking energy: -126.405 Base-Backbone interact. energy: 1.207 local terms energy: -168.191475 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -328.637390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.637390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.637390 (E_RNA) where: Base-Base interactions energy: -176.442 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.837 local terms energy: -151.357668 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -20.035 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -190.693808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.693808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.693808 (E_RNA) where: Base-Base interactions energy: -71.208 where: short stacking energy: -64.122 Base-Backbone interact. energy: 0.935 local terms energy: -120.420378 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: 2.094 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -799.337668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.337668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.337668 (E_RNA) where: Base-Base interactions energy: -546.364 where: short stacking energy: -254.387 Base-Backbone interact. energy: 0.035 local terms energy: -253.009617 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -76.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -747.517021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.517021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.517021 (E_RNA) where: Base-Base interactions energy: -511.676 where: short stacking energy: -223.628 Base-Backbone interact. energy: -0.203 local terms energy: -235.638066 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -66.064 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -744.080373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.080373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.080373 (E_RNA) where: Base-Base interactions energy: -501.760 where: short stacking energy: -239.269 Base-Backbone interact. energy: -0.373 local terms energy: -241.946852 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -76.340 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: 455 Temperature: 1.050000 Total energy: -710.207010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.207010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.207010 (E_RNA) where: Base-Base interactions energy: -474.177 where: short stacking energy: -223.248 Base-Backbone interact. energy: -0.221 local terms energy: -235.809265 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -63.286 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -632.616853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.616853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.616853 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -184.336 Base-Backbone interact. energy: -0.383 local terms energy: -218.338719 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -54.692 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -614.119791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.119791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.119791 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.766 local terms energy: -214.516095 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -48.846 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: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -489.901217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.901217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.901217 (E_RNA) where: Base-Base interactions energy: -322.454 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.336 local terms energy: -167.110476 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -384.980737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.980737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.980737 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.639 local terms energy: -145.886924 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -21.954 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -262.933596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.933596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.933596 (E_RNA) where: Base-Base interactions energy: -124.937 where: short stacking energy: -86.074 Base-Backbone interact. energy: -1.589 local terms energy: -136.407802 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -2.070 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -208.166107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.166107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.166107 (E_RNA) where: Base-Base interactions energy: -82.923 where: short stacking energy: -72.686 Base-Backbone interact. energy: 1.824 local terms energy: -127.067264 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -0.537 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) out arg RESULTS//1/FAM223b_HuR-4d7b43da_01 DONE DONE DONE DONE DONE DONE