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/NP2-eca02c1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-eca02c1e/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-eca02c1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-eca02c1e/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-eca02c1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-eca02c1e/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-eca02c1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-eca02c1e/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-eca02c1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-eca02c1e/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-eca02c1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-eca02c1e/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-eca02c1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-eca02c1e/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-eca02c1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-eca02c1e/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-eca02c1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-eca02c1e/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-eca02c1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-eca02c1e/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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: -301.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -301.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -301.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -301.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -301.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -301.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -301.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -301.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -301.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -301.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -443.568090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.568090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.568090 (E_RNA) where: Base-Base interactions energy: -223.205 where: short stacking energy: -170.817 Base-Backbone interact. energy: -1.175 local terms energy: -219.188262 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -24.545 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -390.898532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.898532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.898532 (E_RNA) where: Base-Base interactions energy: -168.804 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.099 local terms energy: -221.995354 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.503 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -336.669913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.669913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.669913 (E_RNA) where: Base-Base interactions energy: -111.879 where: short stacking energy: -111.879 Base-Backbone interact. energy: -0.102 local terms energy: -224.689774 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -27.074 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -333.682668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.682668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.682668 (E_RNA) where: Base-Base interactions energy: -143.887 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.095 local terms energy: -189.700792 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -36.323 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -312.082650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.082650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.082650 (E_RNA) where: Base-Base interactions energy: -138.962 where: short stacking energy: -96.304 Base-Backbone interact. energy: 6.354 local terms energy: -179.474736 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -15.939 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: 2 Temperature: 1.150000 Total energy: -300.770545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.770545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.770545 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -291.567735 where: bonds (distance) C4'-P energy: -72.752 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -62.916 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -300.770545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.770545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.770545 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -291.567735 where: bonds (distance) C4'-P energy: -72.752 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -62.916 tors. eta vs tors. theta energy: -33.430 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -300.881207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.881207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.881207 (E_RNA) where: Base-Base interactions energy: -10.512 where: short stacking energy: -10.512 Base-Backbone interact. energy: -0.000 local terms energy: -290.368873 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -62.775 tors. eta vs tors. theta energy: -33.558 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -301.160952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.160952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.160952 (E_RNA) where: Base-Base interactions energy: -10.813 where: short stacking energy: -10.813 Base-Backbone interact. energy: -0.000 local terms energy: -290.348291 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -62.775 tors. eta vs tors. theta energy: -33.537 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -300.903626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.903626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.903626 (E_RNA) where: Base-Base interactions energy: -10.813 where: short stacking energy: -10.813 Base-Backbone interact. energy: -0.000 local terms energy: -290.090641 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -62.775 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -535.213026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.213026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.213026 (E_RNA) where: Base-Base interactions energy: -305.305 where: short stacking energy: -182.887 Base-Backbone interact. energy: -2.920 local terms energy: -226.987823 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -439.887799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.887799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.887799 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.927 local terms energy: -211.310698 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -41.684 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -404.816432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.816432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.816432 (E_RNA) where: Base-Base interactions energy: -180.317 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.182 local terms energy: -224.317221 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -400.403945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.403945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.403945 (E_RNA) where: Base-Base interactions energy: -213.405 where: short stacking energy: -146.292 Base-Backbone interact. energy: -1.985 local terms energy: -185.013655 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -23.129 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -317.739592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.739592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.739592 (E_RNA) where: Base-Base interactions energy: -134.139 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.663 local terms energy: -182.937204 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -292.466698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.466698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.466698 (E_RNA) where: Base-Base interactions energy: -114.959 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.313 local terms energy: -177.195365 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -5.705 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -267.015406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.015406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.015406 (E_RNA) where: Base-Base interactions energy: -127.162 where: short stacking energy: -92.441 Base-Backbone interact. energy: -1.876 local terms energy: -137.977789 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -1.732 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -294.322866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.322866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.322866 (E_RNA) where: Base-Base interactions energy: -146.245 where: short stacking energy: -103.650 Base-Backbone interact. energy: -1.162 local terms energy: -146.915407 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -213.971037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.971037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.971037 (E_RNA) where: Base-Base interactions energy: -74.421 where: short stacking energy: -70.383 Base-Backbone interact. energy: 0.933 local terms energy: -140.483089 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -204.938663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.938663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.938663 (E_RNA) where: Base-Base interactions energy: -70.697 where: short stacking energy: -61.887 Base-Backbone interact. energy: -1.075 local terms energy: -133.166900 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -584.315607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315607 (E_RNA) where: Base-Base interactions energy: -345.251 where: short stacking energy: -208.008 Base-Backbone interact. energy: -1.126 local terms energy: -237.938178 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -460.072734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.072734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.072734 (E_RNA) where: Base-Base interactions energy: -232.170 where: short stacking energy: -155.929 Base-Backbone interact. energy: -1.009 local terms energy: -226.894063 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -474.412348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.412348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.412348 (E_RNA) where: Base-Base interactions energy: -280.124 where: short stacking energy: -148.291 Base-Backbone interact. energy: -3.525 local terms energy: -190.763311 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -403.490833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.490833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.490833 (E_RNA) where: Base-Base interactions energy: -215.796 where: short stacking energy: -113.046 Base-Backbone interact. energy: -0.641 local terms energy: -187.053328 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -23.135 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -312.481266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.481266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.481266 (E_RNA) where: Base-Base interactions energy: -136.103 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.227 local terms energy: -176.150967 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -17.064 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -277.429736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.429736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.429736 (E_RNA) where: Base-Base interactions energy: -112.568 where: short stacking energy: -104.445 Base-Backbone interact. energy: 0.037 local terms energy: -164.899271 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -323.146185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.146185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.146185 (E_RNA) where: Base-Base interactions energy: -149.285 where: short stacking energy: -94.256 Base-Backbone interact. energy: 1.774 local terms energy: -175.635106 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -279.400968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.400968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.400968 (E_RNA) where: Base-Base interactions energy: -119.160 where: short stacking energy: -82.137 Base-Backbone interact. energy: -1.786 local terms energy: -158.455352 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -226.559363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.559363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.559363 (E_RNA) where: Base-Base interactions energy: -98.683 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.762 local terms energy: -127.114778 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: 3.370 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -221.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.547505 (E_RNA) where: Base-Base interactions energy: -87.056 where: short stacking energy: -59.166 Base-Backbone interact. energy: 0.308 local terms energy: -134.799959 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: 5.323 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -607.005572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.005572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.005572 (E_RNA) where: Base-Base interactions energy: -370.432 where: short stacking energy: -187.258 Base-Backbone interact. energy: -1.292 local terms energy: -235.281688 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -538.889139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.889139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.889139 (E_RNA) where: Base-Base interactions energy: -321.400 where: short stacking energy: -140.019 Base-Backbone interact. energy: -1.998 local terms energy: -215.491254 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -35.376 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -446.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.219426 (E_RNA) where: Base-Base interactions energy: -239.099 where: short stacking energy: -133.135 Base-Backbone interact. energy: -1.415 local terms energy: -205.705509 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -424.310986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.310986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.310986 (E_RNA) where: Base-Base interactions energy: -231.834 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.332 local terms energy: -191.145342 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -32.453 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -317.935384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.935384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.935384 (E_RNA) where: Base-Base interactions energy: -149.103 where: short stacking energy: -105.465 Base-Backbone interact. energy: -1.033 local terms energy: -167.798894 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -15.372 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: 5 Temperature: 1.150000 Total energy: -359.722804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.722804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.722804 (E_RNA) where: Base-Base interactions energy: -183.063 where: short stacking energy: -141.013 Base-Backbone interact. energy: -0.619 local terms energy: -176.040466 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -23.463 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -333.558827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.558827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.558827 (E_RNA) where: Base-Base interactions energy: -179.837 where: short stacking energy: -97.669 Base-Backbone interact. energy: 0.466 local terms energy: -154.187262 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -244.614531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.614531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.614531 (E_RNA) where: Base-Base interactions energy: -96.829 where: short stacking energy: -85.024 Base-Backbone interact. energy: -0.937 local terms energy: -146.848130 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -227.996914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.996914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.996914 (E_RNA) where: Base-Base interactions energy: -85.276 where: short stacking energy: -75.400 Base-Backbone interact. energy: -0.491 local terms energy: -142.229783 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -1.900 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -215.458283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.458283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.458283 (E_RNA) where: Base-Base interactions energy: -65.181 where: short stacking energy: -62.651 Base-Backbone interact. energy: -0.250 local terms energy: -150.026958 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -0.238 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -618.790193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.790193 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -179.089 Base-Backbone interact. energy: -3.100 local terms energy: -215.567680 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -22.029 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: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -570.887757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.887757 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -173.257 Base-Backbone interact. energy: -1.822 local terms energy: -210.037884 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.173 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: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -459.881078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.881078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.881078 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -151.997 Base-Backbone interact. energy: -1.264 local terms energy: -198.531090 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -410.998164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.998164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.998164 (E_RNA) where: Base-Base interactions energy: -226.640 where: short stacking energy: -118.447 Base-Backbone interact. energy: -0.142 local terms energy: -184.216396 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -23.793 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -367.894627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.894627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.894627 (E_RNA) where: Base-Base interactions energy: -191.797 where: short stacking energy: -139.910 Base-Backbone interact. energy: 0.789 local terms energy: -176.886984 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -316.249932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.249932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.249932 (E_RNA) where: Base-Base interactions energy: -161.383 where: short stacking energy: -109.101 Base-Backbone interact. energy: -2.026 local terms energy: -152.840592 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -322.952147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.952147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.952147 (E_RNA) where: Base-Base interactions energy: -143.822 where: short stacking energy: -100.664 Base-Backbone interact. energy: 2.554 local terms energy: -181.684031 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -289.951278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.951278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.951278 (E_RNA) where: Base-Base interactions energy: -145.934 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.011 local terms energy: -144.005947 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: 3.252 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: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -265.274934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.274934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.274934 (E_RNA) where: Base-Base interactions energy: -110.675 where: short stacking energy: -90.941 Base-Backbone interact. energy: 0.695 local terms energy: -155.294296 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -215.453421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.453421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.453421 (E_RNA) where: Base-Base interactions energy: -96.948 where: short stacking energy: -67.374 Base-Backbone interact. energy: -1.018 local terms energy: -117.487171 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: 2.405 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -642.182000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.182000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.182000 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -189.297 Base-Backbone interact. energy: -0.185 local terms energy: -219.923391 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -44.805 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -589.285448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.285448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285448 (E_RNA) where: Base-Base interactions energy: -374.679 where: short stacking energy: -193.401 Base-Backbone interact. energy: 0.440 local terms energy: -215.046818 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -470.447776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.447776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.447776 (E_RNA) where: Base-Base interactions energy: -281.721 where: short stacking energy: -148.758 Base-Backbone interact. energy: 1.724 local terms energy: -190.451115 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -21.559 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: 7 Temperature: 1.050000 Total energy: -455.309438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.309438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.309438 (E_RNA) where: Base-Base interactions energy: -253.322 where: short stacking energy: -133.306 Base-Backbone interact. energy: 1.737 local terms energy: -203.724362 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -27.351 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: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -377.400037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.400037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.400037 (E_RNA) where: Base-Base interactions energy: -176.393 where: short stacking energy: -129.748 Base-Backbone interact. energy: -0.944 local terms energy: -200.062724 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -358.692721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.692721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.692721 (E_RNA) where: Base-Base interactions energy: -191.123 where: short stacking energy: -106.191 Base-Backbone interact. energy: -0.048 local terms energy: -167.521696 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -295.890625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.890625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.890625 (E_RNA) where: Base-Base interactions energy: -127.054 where: short stacking energy: -79.630 Base-Backbone interact. energy: 5.503 local terms energy: -174.339264 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -299.965013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.965013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.965013 (E_RNA) where: Base-Base interactions energy: -142.113 where: short stacking energy: -76.264 Base-Backbone interact. energy: -0.126 local terms energy: -157.725863 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -6.485 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: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -222.141352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.141352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.141352 (E_RNA) where: Base-Base interactions energy: -90.830 where: short stacking energy: -65.991 Base-Backbone interact. energy: 3.431 local terms energy: -134.742888 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: 3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -220.221220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.221220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.221220 (E_RNA) where: Base-Base interactions energy: -83.057 where: short stacking energy: -68.083 Base-Backbone interact. energy: 0.253 local terms energy: -137.417624 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: 3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -665.189214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.189214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.189214 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -181.778 Base-Backbone interact. energy: -4.282 local terms energy: -232.505250 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -596.083922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.083922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083922 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -184.322 Base-Backbone interact. energy: -1.630 local terms energy: -208.743927 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -44.049 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -502.726093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.726093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.726093 (E_RNA) where: Base-Base interactions energy: -310.659 where: short stacking energy: -142.815 Base-Backbone interact. energy: 0.484 local terms energy: -192.550542 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -28.343 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -467.017944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.017944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.017944 (E_RNA) where: Base-Base interactions energy: -271.239 where: short stacking energy: -149.717 Base-Backbone interact. energy: -1.523 local terms energy: -194.255421 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -23.241 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -419.339018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.339018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339018 (E_RNA) where: Base-Base interactions energy: -238.274 where: short stacking energy: -147.809 Base-Backbone interact. energy: 1.607 local terms energy: -182.671414 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -29.898 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: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -349.705023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.705023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.705023 (E_RNA) where: Base-Base interactions energy: -172.730 where: short stacking energy: -128.915 Base-Backbone interact. energy: 2.240 local terms energy: -179.215024 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -410.592236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.592236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.592236 (E_RNA) where: Base-Base interactions energy: -226.700 where: short stacking energy: -139.511 Base-Backbone interact. energy: 0.110 local terms energy: -184.003023 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -30.098 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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -257.395432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.395432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.395432 (E_RNA) where: Base-Base interactions energy: -118.288 where: short stacking energy: -92.787 Base-Backbone interact. energy: -0.374 local terms energy: -138.733653 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -241.247115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.247115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.247115 (E_RNA) where: Base-Base interactions energy: -123.308 where: short stacking energy: -74.332 Base-Backbone interact. energy: 3.606 local terms energy: -121.544535 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: 1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -205.408992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.408992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.408992 (E_RNA) where: Base-Base interactions energy: -82.295 where: short stacking energy: -58.433 Base-Backbone interact. energy: 0.903 local terms energy: -124.016414 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: 12.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -639.814994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.814994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.814994 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -167.093 Base-Backbone interact. energy: -4.737 local terms energy: -228.427332 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -548.537915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537915 (E_RNA) where: Base-Base interactions energy: -347.301 where: short stacking energy: -164.195 Base-Backbone interact. energy: -1.196 local terms energy: -200.040532 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -34.787 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.580259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.580259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.580259 (E_RNA) where: Base-Base interactions energy: -279.538 where: short stacking energy: -159.089 Base-Backbone interact. energy: -1.795 local terms energy: -203.247182 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -470.098431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.098431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.098431 (E_RNA) where: Base-Base interactions energy: -279.746 where: short stacking energy: -137.206 Base-Backbone interact. energy: -1.977 local terms energy: -188.375784 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -27.896 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: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -423.898483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.898483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.898483 (E_RNA) where: Base-Base interactions energy: -223.321 where: short stacking energy: -121.083 Base-Backbone interact. energy: -1.503 local terms energy: -199.074560 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -421.174006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.174006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.174006 (E_RNA) where: Base-Base interactions energy: -246.990 where: short stacking energy: -124.265 Base-Backbone interact. energy: 0.254 local terms energy: -174.437801 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -23.175 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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -334.466421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.466421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.466421 (E_RNA) where: Base-Base interactions energy: -185.175 where: short stacking energy: -96.260 Base-Backbone interact. energy: 0.227 local terms energy: -149.518041 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -254.614758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.614758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.614758 (E_RNA) where: Base-Base interactions energy: -95.884 where: short stacking energy: -78.862 Base-Backbone interact. energy: 0.167 local terms energy: -158.898133 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -8.440 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: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -266.766314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.766314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.766314 (E_RNA) where: Base-Base interactions energy: -131.227 where: short stacking energy: -94.674 Base-Backbone interact. energy: 1.448 local terms energy: -136.986965 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -10.877 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -246.809313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.809313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.809313 (E_RNA) where: Base-Base interactions energy: -130.182 where: short stacking energy: -66.174 Base-Backbone interact. energy: 0.037 local terms energy: -116.664593 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: 2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -649.905140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.905140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.905140 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -188.542 Base-Backbone interact. energy: -2.893 local terms energy: -240.600455 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -46.609 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: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -639.721252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.721252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.721252 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -176.394 Base-Backbone interact. energy: -2.281 local terms energy: -202.548890 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -35.384 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: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.419584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.419584 (E_RNA) where: Base-Base interactions energy: -294.855 where: short stacking energy: -163.847 Base-Backbone interact. energy: -1.676 local terms energy: -206.888022 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -515.585103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.585103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585103 (E_RNA) where: Base-Base interactions energy: -309.832 where: short stacking energy: -143.532 Base-Backbone interact. energy: -1.522 local terms energy: -204.230626 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -37.571 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -463.943521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.943521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.943521 (E_RNA) where: Base-Base interactions energy: -286.846 where: short stacking energy: -128.691 Base-Backbone interact. energy: -0.784 local terms energy: -176.313353 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -429.589468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.589468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.589468 (E_RNA) where: Base-Base interactions energy: -247.985 where: short stacking energy: -115.205 Base-Backbone interact. energy: -0.942 local terms energy: -180.662424 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -356.375090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.375090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.375090 (E_RNA) where: Base-Base interactions energy: -187.835 where: short stacking energy: -106.674 Base-Backbone interact. energy: 0.629 local terms energy: -169.168764 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -250.672604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.672604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.672604 (E_RNA) where: Base-Base interactions energy: -99.978 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.615 local terms energy: -150.079183 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -258.051386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.051386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.051386 (E_RNA) where: Base-Base interactions energy: -116.247 where: short stacking energy: -74.589 Base-Backbone interact. energy: -2.247 local terms energy: -139.557820 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -221.813506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.813506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.813506 (E_RNA) where: Base-Base interactions energy: -75.463 where: short stacking energy: -69.342 Base-Backbone interact. energy: 0.598 local terms energy: -146.947764 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -5.925 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: 11 Temperature: 0.900000 Total energy: -646.188299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.188299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.188299 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -184.084 Base-Backbone interact. energy: 2.053 local terms energy: -234.747187 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -653.541521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.541521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.541521 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -186.758 Base-Backbone interact. energy: -1.035 local terms energy: -216.928894 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -487.386061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.386061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386061 (E_RNA) where: Base-Base interactions energy: -287.274 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.992 local terms energy: -199.119994 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -526.827126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.827126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.827126 (E_RNA) where: Base-Base interactions energy: -333.161 where: short stacking energy: -175.211 Base-Backbone interact. energy: 0.449 local terms energy: -194.115659 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -475.431646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.431646 (E_RNA) where: Base-Base interactions energy: -272.146 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.940 local terms energy: -202.346403 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -27.279 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: 11 Temperature: 1.150000 Total energy: -442.548416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.548416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.548416 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.809 local terms energy: -188.173235 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -32.590 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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -429.789551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.789551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.789551 (E_RNA) where: Base-Base interactions energy: -260.640 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.068 local terms energy: -169.081599 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -13.037 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -351.658854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.658854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.658854 (E_RNA) where: Base-Base interactions energy: -212.777 where: short stacking energy: -110.104 Base-Backbone interact. energy: 0.533 local terms energy: -139.415060 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -241.826227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.826227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.826227 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -74.821 Base-Backbone interact. energy: -0.675 local terms energy: -138.198598 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -223.298610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.298610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.298610 (E_RNA) where: Base-Base interactions energy: -71.198 where: short stacking energy: -55.316 Base-Backbone interact. energy: -1.696 local terms energy: -150.405058 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: 10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -627.059303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.059303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.059303 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -184.266 Base-Backbone interact. energy: 0.692 local terms energy: -215.661390 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -640.166632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.166632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.166632 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -182.869 Base-Backbone interact. energy: -2.576 local terms energy: -204.358085 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -38.546 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: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -551.585971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.585971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.585971 (E_RNA) where: Base-Base interactions energy: -365.255 where: short stacking energy: -173.437 Base-Backbone interact. energy: -2.176 local terms energy: -184.154786 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -520.943398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.943398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.943398 (E_RNA) where: Base-Base interactions energy: -307.793 where: short stacking energy: -159.422 Base-Backbone interact. energy: -2.125 local terms energy: -211.024712 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -521.924745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.924745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924745 (E_RNA) where: Base-Base interactions energy: -332.384 where: short stacking energy: -147.529 Base-Backbone interact. energy: -1.480 local terms energy: -188.060450 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -500.654977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.654977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.654977 (E_RNA) where: Base-Base interactions energy: -296.644 where: short stacking energy: -146.901 Base-Backbone interact. energy: -1.239 local terms energy: -202.771518 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -38.848 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: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -431.869281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.869281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.869281 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -128.031 Base-Backbone interact. energy: 0.032 local terms energy: -189.489934 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -316.511859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.511859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.511859 (E_RNA) where: Base-Base interactions energy: -162.387 where: short stacking energy: -90.929 Base-Backbone interact. energy: 0.163 local terms energy: -154.287974 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -6.200 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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -222.076997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.076997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.076997 (E_RNA) where: Base-Base interactions energy: -85.393 where: short stacking energy: -54.895 Base-Backbone interact. energy: -1.676 local terms energy: -135.007330 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: 7.936 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -227.893567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.893567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.893567 (E_RNA) where: Base-Base interactions energy: -93.735 where: short stacking energy: -73.608 Base-Backbone interact. energy: 5.116 local terms energy: -139.274324 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -10.942 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: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -640.268129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.268129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.268129 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -167.679 Base-Backbone interact. energy: 0.195 local terms energy: -221.651822 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -648.222819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.222819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.222819 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -189.077 Base-Backbone interact. energy: -0.625 local terms energy: -221.047809 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -44.350 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: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -568.520992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.520992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520992 (E_RNA) where: Base-Base interactions energy: -346.062 where: short stacking energy: -174.027 Base-Backbone interact. energy: -2.120 local terms energy: -220.338621 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -575.020765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.020765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.020765 (E_RNA) where: Base-Base interactions energy: -380.967 where: short stacking energy: -159.927 Base-Backbone interact. energy: -2.078 local terms energy: -191.976275 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -478.670023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.670023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.670023 (E_RNA) where: Base-Base interactions energy: -267.713 where: short stacking energy: -138.955 Base-Backbone interact. energy: 0.119 local terms energy: -211.076688 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -39.516 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: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -545.042487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.042487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.042487 (E_RNA) where: Base-Base interactions energy: -349.463 where: short stacking energy: -183.383 Base-Backbone interact. energy: -1.940 local terms energy: -193.639705 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -48.300 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: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -446.127302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.127302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.127302 (E_RNA) where: Base-Base interactions energy: -279.991 where: short stacking energy: -138.433 Base-Backbone interact. energy: 0.610 local terms energy: -166.746861 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -339.543523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.543523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.543523 (E_RNA) where: Base-Base interactions energy: -192.998 where: short stacking energy: -110.466 Base-Backbone interact. energy: -0.997 local terms energy: -145.548721 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -262.131305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.131305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.131305 (E_RNA) where: Base-Base interactions energy: -119.837 where: short stacking energy: -67.407 Base-Backbone interact. energy: -2.049 local terms energy: -140.246190 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -191.440713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.440713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.440713 (E_RNA) where: Base-Base interactions energy: -65.324 where: short stacking energy: -61.135 Base-Backbone interact. energy: -1.224 local terms energy: -124.893311 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: 1.963 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -661.435557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.435557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.435557 (E_RNA) where: Base-Base interactions energy: -457.528 where: short stacking energy: -189.077 Base-Backbone interact. energy: 1.089 local terms energy: -204.996202 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -38.018 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -627.987344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.987344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.987344 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -183.752 Base-Backbone interact. energy: 1.926 local terms energy: -216.091091 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -44.808 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: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -590.500050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500050 (E_RNA) where: Base-Base interactions energy: -357.403 where: short stacking energy: -180.874 Base-Backbone interact. energy: -0.770 local terms energy: -232.326707 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -45.865 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -589.441530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.441530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441530 (E_RNA) where: Base-Base interactions energy: -380.036 where: short stacking energy: -189.021 Base-Backbone interact. energy: -1.595 local terms energy: -207.810707 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -549.061412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.061412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.061412 (E_RNA) where: Base-Base interactions energy: -352.894 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.988 local terms energy: -195.179191 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -433.719991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.719991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.719991 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.900 local terms energy: -192.848960 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -38.324 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -467.432939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.432939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.432939 (E_RNA) where: Base-Base interactions energy: -294.666 where: short stacking energy: -136.782 Base-Backbone interact. energy: 1.015 local terms energy: -173.781565 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -403.023247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.023247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.023247 (E_RNA) where: Base-Base interactions energy: -225.211 where: short stacking energy: -113.698 Base-Backbone interact. energy: -0.206 local terms energy: -177.607134 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -302.497079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.497079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.497079 (E_RNA) where: Base-Base interactions energy: -157.420 where: short stacking energy: -98.471 Base-Backbone interact. energy: -1.393 local terms energy: -143.684035 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -9.587 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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -200.929669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.929669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.929669 (E_RNA) where: Base-Base interactions energy: -60.648 where: short stacking energy: -50.731 Base-Backbone interact. energy: 2.204 local terms energy: -142.484916 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -658.135782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.135782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.135782 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -170.113 Base-Backbone interact. energy: -1.202 local terms energy: -209.802163 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -39.057 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: 15 Temperature: 0.950000 Total energy: -672.107168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.107168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.107168 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -184.952 Base-Backbone interact. energy: -1.874 local terms energy: -218.341055 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -589.446771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.446771 (E_RNA) where: Base-Base interactions energy: -375.004 where: short stacking energy: -186.228 Base-Backbone interact. energy: -2.101 local terms energy: -212.341671 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -46.291 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: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -583.188018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188018 (E_RNA) where: Base-Base interactions energy: -362.798 where: short stacking energy: -179.193 Base-Backbone interact. energy: -0.800 local terms energy: -219.589936 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -42.232 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -561.892201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.892201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.892201 (E_RNA) where: Base-Base interactions energy: -351.631 where: short stacking energy: -177.535 Base-Backbone interact. energy: -1.578 local terms energy: -208.683374 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -44.766 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: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -487.070617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.070617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.070617 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -135.412 Base-Backbone interact. energy: 1.000 local terms energy: -200.505506 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -357.785944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.785944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.785944 (E_RNA) where: Base-Base interactions energy: -209.429 where: short stacking energy: -94.784 Base-Backbone interact. energy: -1.193 local terms energy: -147.163438 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -5.803 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: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -365.445534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.445534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.445534 (E_RNA) where: Base-Base interactions energy: -191.710 where: short stacking energy: -109.772 Base-Backbone interact. energy: -1.184 local terms energy: -172.551850 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -322.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.937708 (E_RNA) where: Base-Base interactions energy: -171.637 where: short stacking energy: -95.254 Base-Backbone interact. energy: 0.390 local terms energy: -151.690831 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -211.872393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.872393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.872393 (E_RNA) where: Base-Base interactions energy: -63.179 where: short stacking energy: -54.934 Base-Backbone interact. energy: -1.715 local terms energy: -146.978830 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -684.213299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.213299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.213299 (E_RNA) where: Base-Base interactions energy: -461.991 where: short stacking energy: -189.199 Base-Backbone interact. energy: -1.889 local terms energy: -220.332835 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -40.901 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -618.353903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.353903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.353903 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -152.806 Base-Backbone interact. energy: 0.215 local terms energy: -200.720518 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -598.018396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.018396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.018396 (E_RNA) where: Base-Base interactions energy: -383.623 where: short stacking energy: -174.150 Base-Backbone interact. energy: -2.713 local terms energy: -211.682544 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -41.777 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -590.958224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.958224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958224 (E_RNA) where: Base-Base interactions energy: -370.511 where: short stacking energy: -163.144 Base-Backbone interact. energy: 0.032 local terms energy: -220.478366 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -514.038656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.038656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.038656 (E_RNA) where: Base-Base interactions energy: -333.678 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.526 local terms energy: -179.834186 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -454.884802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.884802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.884802 (E_RNA) where: Base-Base interactions energy: -281.787 where: short stacking energy: -144.128 Base-Backbone interact. energy: 0.269 local terms energy: -173.367542 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -376.523803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.523803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.523803 (E_RNA) where: Base-Base interactions energy: -211.578 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.884 local terms energy: -164.061684 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -324.968193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.968193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.968193 (E_RNA) where: Base-Base interactions energy: -180.335 where: short stacking energy: -115.068 Base-Backbone interact. energy: -0.688 local terms energy: -143.945056 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -6.800 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: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -370.089499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.089499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.089499 (E_RNA) where: Base-Base interactions energy: -203.894 where: short stacking energy: -103.446 Base-Backbone interact. energy: -1.082 local terms energy: -165.113762 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -7.689 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -210.110031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.110031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.110031 (E_RNA) where: Base-Base interactions energy: -78.213 where: short stacking energy: -67.337 Base-Backbone interact. energy: -0.440 local terms energy: -131.456506 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: 4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -677.586424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.586424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.586424 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -196.869 Base-Backbone interact. energy: -0.608 local terms energy: -230.206330 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -650.744166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.744166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.744166 (E_RNA) where: Base-Base interactions energy: -447.401 where: short stacking energy: -177.834 Base-Backbone interact. energy: -1.110 local terms energy: -202.232801 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -640.028632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.028632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.028632 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -200.836 Base-Backbone interact. energy: -0.379 local terms energy: -223.076953 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -52.338 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: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -609.986643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.986643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986643 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -172.357 Base-Backbone interact. energy: 1.441 local terms energy: -219.552959 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -517.177240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.177240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.177240 (E_RNA) where: Base-Base interactions energy: -297.566 where: short stacking energy: -150.247 Base-Backbone interact. energy: -1.342 local terms energy: -218.269001 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -463.806559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.806559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.806559 (E_RNA) where: Base-Base interactions energy: -273.625 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.193 local terms energy: -189.988708 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -370.741828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.741828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741828 (E_RNA) where: Base-Base interactions energy: -195.562 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.007 local terms energy: -175.172298 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -20.939 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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -371.855093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.855093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.855093 (E_RNA) where: Base-Base interactions energy: -216.278 where: short stacking energy: -101.215 Base-Backbone interact. energy: -0.551 local terms energy: -155.025933 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -212.773950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.773950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.773950 (E_RNA) where: Base-Base interactions energy: -76.554 where: short stacking energy: -68.132 Base-Backbone interact. energy: 2.094 local terms energy: -138.314069 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: 4.156 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -219.064134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.064134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.064134 (E_RNA) where: Base-Base interactions energy: -90.924 where: short stacking energy: -69.199 Base-Backbone interact. energy: 0.275 local terms energy: -128.415178 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: 6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -683.108086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.108086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.108086 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -203.146 Base-Backbone interact. energy: -0.397 local terms energy: -246.891842 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -57.111 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -664.536239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.536239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.536239 (E_RNA) where: Base-Base interactions energy: -461.423 where: short stacking energy: -207.352 Base-Backbone interact. energy: 0.705 local terms energy: -203.817447 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -645.123894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.123894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.123894 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -204.091 Base-Backbone interact. energy: -1.179 local terms energy: -217.102909 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -632.508985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.508985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.508985 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -180.649 Base-Backbone interact. energy: -1.184 local terms energy: -223.285363 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -50.732 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: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -523.122423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.122423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.122423 (E_RNA) where: Base-Base interactions energy: -323.130 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.702 local terms energy: -199.290101 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -38.566 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: 18 Temperature: 1.150000 Total energy: -460.256420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.256420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.256420 (E_RNA) where: Base-Base interactions energy: -275.546 where: short stacking energy: -149.960 Base-Backbone interact. energy: 5.608 local terms energy: -190.318599 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -366.294009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.294009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.294009 (E_RNA) where: Base-Base interactions energy: -194.438 where: short stacking energy: -110.872 Base-Backbone interact. energy: 0.522 local terms energy: -172.377543 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -18.220 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -377.057973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.057973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.057973 (E_RNA) where: Base-Base interactions energy: -223.237 where: short stacking energy: -103.244 Base-Backbone interact. energy: 1.390 local terms energy: -155.210657 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -225.785318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.785318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.785318 (E_RNA) where: Base-Base interactions energy: -92.403 where: short stacking energy: -82.498 Base-Backbone interact. energy: 0.410 local terms energy: -133.792419 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -3.676 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -210.708928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.708928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.708928 (E_RNA) where: Base-Base interactions energy: -69.456 where: short stacking energy: -65.812 Base-Backbone interact. energy: -0.941 local terms energy: -140.311955 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: 5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -707.041160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.041160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.041160 (E_RNA) where: Base-Base interactions energy: -468.740 where: short stacking energy: -197.850 Base-Backbone interact. energy: -1.061 local terms energy: -237.239847 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -35.944 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -675.994171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.994171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.994171 (E_RNA) where: Base-Base interactions energy: -470.991 where: short stacking energy: -183.910 Base-Backbone interact. energy: 2.523 local terms energy: -207.526214 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -641.599388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.599388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.599388 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -199.215 Base-Backbone interact. energy: 1.288 local terms energy: -208.132071 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -44.513 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: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -597.343469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.343469 (E_RNA) where: Base-Base interactions energy: -377.865 where: short stacking energy: -174.354 Base-Backbone interact. energy: 0.807 local terms energy: -220.285868 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -523.942730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.942730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942730 (E_RNA) where: Base-Base interactions energy: -324.468 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.646 local terms energy: -198.828485 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -35.682 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: 19 Temperature: 1.150000 Total energy: -475.511358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.511358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.511358 (E_RNA) where: Base-Base interactions energy: -289.312 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.548 local terms energy: -185.651851 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -493.155929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.155929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.155929 (E_RNA) where: Base-Base interactions energy: -313.191 where: short stacking energy: -129.907 Base-Backbone interact. energy: 4.436 local terms energy: -184.400863 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -28.919 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: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -371.946449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.946449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.946449 (E_RNA) where: Base-Base interactions energy: -219.822 where: short stacking energy: -108.960 Base-Backbone interact. energy: -1.082 local terms energy: -151.042592 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -2.508 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: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -222.920730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.920730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.920730 (E_RNA) where: Base-Base interactions energy: -82.142 where: short stacking energy: -71.340 Base-Backbone interact. energy: -1.750 local terms energy: -139.028388 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: 2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -234.792508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.792508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.792508 (E_RNA) where: Base-Base interactions energy: -92.265 where: short stacking energy: -66.687 Base-Backbone interact. energy: -0.000 local terms energy: -142.526631 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -712.379163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.379163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.379163 (E_RNA) where: Base-Base interactions energy: -492.056 where: short stacking energy: -176.428 Base-Backbone interact. energy: -1.020 local terms energy: -219.303148 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -35.921 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: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -695.436736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.436736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.436736 (E_RNA) where: Base-Base interactions energy: -473.226 where: short stacking energy: -214.752 Base-Backbone interact. energy: -0.723 local terms energy: -221.488336 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -615.831822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.831822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.831822 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -174.647 Base-Backbone interact. energy: -2.208 local terms energy: -225.958579 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -44.337 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: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -647.240499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.240499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.240499 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -194.851 Base-Backbone interact. energy: -0.024 local terms energy: -245.774930 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -529.608401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.608401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.608401 (E_RNA) where: Base-Base interactions energy: -328.965 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.533 local terms energy: -200.111038 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -40.228 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: 20 Temperature: 1.150000 Total energy: -508.354847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.354847 (E_RNA) where: Base-Base interactions energy: -316.088 where: short stacking energy: -158.247 Base-Backbone interact. energy: 1.475 local terms energy: -193.742311 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -19.101 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: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -517.693022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.693022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693022 (E_RNA) where: Base-Base interactions energy: -339.399 where: short stacking energy: -150.900 Base-Backbone interact. energy: -0.150 local terms energy: -178.143923 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -397.434768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.434768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.434768 (E_RNA) where: Base-Base interactions energy: -223.554 where: short stacking energy: -114.989 Base-Backbone interact. energy: -1.543 local terms energy: -172.337784 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -10.818 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -222.475597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.475597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.475597 (E_RNA) where: Base-Base interactions energy: -95.530 where: short stacking energy: -70.857 Base-Backbone interact. energy: 4.801 local terms energy: -131.746708 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: 6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -221.673290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.673290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.673290 (E_RNA) where: Base-Base interactions energy: -74.330 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.456 local terms energy: -146.888021 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: 0.966 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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -708.782245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.782245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.782245 (E_RNA) where: Base-Base interactions energy: -485.316 where: short stacking energy: -201.854 Base-Backbone interact. energy: -0.506 local terms energy: -222.959974 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -674.912994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.912994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.912994 (E_RNA) where: Base-Base interactions energy: -442.056 where: short stacking energy: -211.380 Base-Backbone interact. energy: -1.000 local terms energy: -231.856774 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -51.086 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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -641.314611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.314611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.314611 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -181.423 Base-Backbone interact. energy: -1.511 local terms energy: -226.894176 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -48.220 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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -628.206739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.206739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.206739 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -196.095 Base-Backbone interact. energy: -0.505 local terms energy: -200.110096 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -29.097 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: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -553.363319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.363319 (E_RNA) where: Base-Base interactions energy: -343.673 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.509 local terms energy: -209.181439 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -560.429871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.429871 (E_RNA) where: Base-Base interactions energy: -353.841 where: short stacking energy: -163.513 Base-Backbone interact. energy: -1.382 local terms energy: -205.207840 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -41.507 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: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -476.884885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.884885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.884885 (E_RNA) where: Base-Base interactions energy: -280.200 where: short stacking energy: -140.515 Base-Backbone interact. energy: 0.192 local terms energy: -196.876958 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -36.902 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: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -374.625477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.625477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.625477 (E_RNA) where: Base-Base interactions energy: -217.445 where: short stacking energy: -104.286 Base-Backbone interact. energy: -1.018 local terms energy: -156.162871 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -10.162 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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -262.057111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.057111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.057111 (E_RNA) where: Base-Base interactions energy: -109.396 where: short stacking energy: -65.310 Base-Backbone interact. energy: 0.242 local terms energy: -152.903468 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -22.748 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: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -228.483372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.483372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.483372 (E_RNA) where: Base-Base interactions energy: -99.086 where: short stacking energy: -61.056 Base-Backbone interact. energy: 1.947 local terms energy: -131.343754 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: 2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -732.695634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.695634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.695634 (E_RNA) where: Base-Base interactions energy: -496.021 where: short stacking energy: -196.220 Base-Backbone interact. energy: -0.933 local terms energy: -235.741349 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -48.472 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: 22 Temperature: 0.950000 Total energy: -672.315861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.315861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.315861 (E_RNA) where: Base-Base interactions energy: -450.901 where: short stacking energy: -205.242 Base-Backbone interact. energy: -0.940 local terms energy: -220.474844 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -689.625126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.625126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.625126 (E_RNA) where: Base-Base interactions energy: -480.162 where: short stacking energy: -201.140 Base-Backbone interact. energy: 1.009 local terms energy: -210.471925 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -46.300 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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -640.565941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.565941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.565941 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -189.325 Base-Backbone interact. energy: -2.201 local terms energy: -215.270630 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.200 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -579.666115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.666115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.666115 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.168 local terms energy: -208.331982 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -537.240162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.240162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.240162 (E_RNA) where: Base-Base interactions energy: -340.104 where: short stacking energy: -164.969 Base-Backbone interact. energy: 0.816 local terms energy: -197.951963 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -39.323 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: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -479.196041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.196041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.196041 (E_RNA) where: Base-Base interactions energy: -293.509 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.101 local terms energy: -185.586708 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -398.843368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.843368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.843368 (E_RNA) where: Base-Base interactions energy: -230.142 where: short stacking energy: -118.690 Base-Backbone interact. energy: 2.530 local terms energy: -171.231286 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -363.396980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.396980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.396980 (E_RNA) where: Base-Base interactions energy: -210.364 where: short stacking energy: -92.142 Base-Backbone interact. energy: -1.014 local terms energy: -152.018782 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -219.263001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.263001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.263001 (E_RNA) where: Base-Base interactions energy: -89.056 where: short stacking energy: -60.327 Base-Backbone interact. energy: 0.664 local terms energy: -130.871076 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -4.072 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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -716.202314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.202314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.202314 (E_RNA) where: Base-Base interactions energy: -502.124 where: short stacking energy: -197.409 Base-Backbone interact. energy: 1.355 local terms energy: -215.433803 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -45.694 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: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -702.217904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.217904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.217904 (E_RNA) where: Base-Base interactions energy: -467.123 where: short stacking energy: -207.424 Base-Backbone interact. energy: -0.402 local terms energy: -234.692729 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -52.894 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -634.842475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.842475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.842475 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -193.542 Base-Backbone interact. energy: -1.860 local terms energy: -223.400908 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -29.919 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -655.003922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.003922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.003922 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -210.170 Base-Backbone interact. energy: 3.342 local terms energy: -223.483034 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -569.581295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.581295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581295 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.635 local terms energy: -201.774469 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -568.423842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.423842 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -174.717 Base-Backbone interact. energy: -0.079 local terms energy: -194.428608 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -42.632 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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -500.212046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.212046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.212046 (E_RNA) where: Base-Base interactions energy: -309.059 where: short stacking energy: -139.720 Base-Backbone interact. energy: -1.301 local terms energy: -189.852060 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -372.682446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.682446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.682446 (E_RNA) where: Base-Base interactions energy: -217.290 where: short stacking energy: -109.147 Base-Backbone interact. energy: 0.817 local terms energy: -156.210171 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -348.873442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.873442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.873442 (E_RNA) where: Base-Base interactions energy: -213.223 where: short stacking energy: -99.467 Base-Backbone interact. energy: 0.082 local terms energy: -135.733067 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -2.113 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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -229.024130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.024130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.024130 (E_RNA) where: Base-Base interactions energy: -84.330 where: short stacking energy: -60.314 Base-Backbone interact. energy: -0.333 local terms energy: -144.361068 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -725.545977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.545977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.545977 (E_RNA) where: Base-Base interactions energy: -481.315 where: short stacking energy: -203.444 Base-Backbone interact. energy: -1.386 local terms energy: -242.844721 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -700.797620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.797620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.797620 (E_RNA) where: Base-Base interactions energy: -492.575 where: short stacking energy: -202.650 Base-Backbone interact. energy: -0.345 local terms energy: -207.877358 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -667.391661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.391661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.391661 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -209.129 Base-Backbone interact. energy: -1.224 local terms energy: -224.727961 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -56.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -601.944013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.944013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.944013 (E_RNA) where: Base-Base interactions energy: -377.894 where: short stacking energy: -181.157 Base-Backbone interact. energy: 2.523 local terms energy: -226.573344 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -562.803099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803099 (E_RNA) where: Base-Base interactions energy: -350.190 where: short stacking energy: -172.885 Base-Backbone interact. energy: -1.405 local terms energy: -211.208158 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -45.236 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -565.165611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165611 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.566 local terms energy: -200.843801 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -535.767664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.767664 (E_RNA) where: Base-Base interactions energy: -336.956 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.657 local terms energy: -198.155403 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -39.802 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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -394.995646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.995646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.995646 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -128.969 Base-Backbone interact. energy: -2.146 local terms energy: -155.158244 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -301.415402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.415402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.415402 (E_RNA) where: Base-Base interactions energy: -159.465 where: short stacking energy: -73.050 Base-Backbone interact. energy: -0.721 local terms energy: -141.229107 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -28.156 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -207.096802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.096802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.096802 (E_RNA) where: Base-Base interactions energy: -64.016 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.665 local terms energy: -142.416341 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: 2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -752.581703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.581703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.581703 (E_RNA) where: Base-Base interactions energy: -511.832 where: short stacking energy: -216.352 Base-Backbone interact. energy: -1.432 local terms energy: -239.317607 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -705.938366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.938366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.938366 (E_RNA) where: Base-Base interactions energy: -481.208 where: short stacking energy: -212.755 Base-Backbone interact. energy: -0.896 local terms energy: -223.834176 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -692.337420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.337420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.337420 (E_RNA) where: Base-Base interactions energy: -449.501 where: short stacking energy: -204.802 Base-Backbone interact. energy: 4.047 local terms energy: -246.883903 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -58.239 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -604.921493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.921493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921493 (E_RNA) where: Base-Base interactions energy: -380.497 where: short stacking energy: -184.150 Base-Backbone interact. energy: -2.170 local terms energy: -222.254150 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -565.212322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.212322 (E_RNA) where: Base-Base interactions energy: -359.615 where: short stacking energy: -180.950 Base-Backbone interact. energy: -0.425 local terms energy: -205.171860 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -39.945 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -583.038709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.038709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038709 (E_RNA) where: Base-Base interactions energy: -377.801 where: short stacking energy: -173.315 Base-Backbone interact. energy: -1.217 local terms energy: -204.020343 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -26.506 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -492.158719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.158719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.158719 (E_RNA) where: Base-Base interactions energy: -313.086 where: short stacking energy: -148.344 Base-Backbone interact. energy: 4.043 local terms energy: -183.115766 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -392.480592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.480592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.480592 (E_RNA) where: Base-Base interactions energy: -237.515 where: short stacking energy: -124.507 Base-Backbone interact. energy: -1.517 local terms energy: -153.448424 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -15.476 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: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -282.649998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.649998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.649998 (E_RNA) where: Base-Base interactions energy: -142.907 where: short stacking energy: -95.272 Base-Backbone interact. energy: -2.266 local terms energy: -137.476361 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -236.725764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.725764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.725764 (E_RNA) where: Base-Base interactions energy: -95.858 where: short stacking energy: -65.045 Base-Backbone interact. energy: -0.969 local terms energy: -139.898882 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -3.792 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: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -749.978586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.978586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.978586 (E_RNA) where: Base-Base interactions energy: -505.389 where: short stacking energy: -225.791 Base-Backbone interact. energy: 1.573 local terms energy: -246.162823 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -38.195 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -706.042387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.042387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.042387 (E_RNA) where: Base-Base interactions energy: -479.928 where: short stacking energy: -198.284 Base-Backbone interact. energy: -0.824 local terms energy: -225.289826 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -699.541170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.541170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.541170 (E_RNA) where: Base-Base interactions energy: -467.585 where: short stacking energy: -196.379 Base-Backbone interact. energy: -1.022 local terms energy: -230.934523 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -51.295 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -611.450317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.450317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.450317 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -193.470 Base-Backbone interact. energy: -1.285 local terms energy: -218.742073 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -562.632206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632206 (E_RNA) where: Base-Base interactions energy: -365.418 where: short stacking energy: -149.422 Base-Backbone interact. energy: -0.253 local terms energy: -196.960362 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -552.115495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.115495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.115495 (E_RNA) where: Base-Base interactions energy: -356.991 where: short stacking energy: -151.710 Base-Backbone interact. energy: -2.077 local terms energy: -193.046968 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -33.139 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: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -462.935434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.935434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.935434 (E_RNA) where: Base-Base interactions energy: -294.218 where: short stacking energy: -116.958 Base-Backbone interact. energy: -0.941 local terms energy: -167.776507 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -407.842760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.842760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.842760 (E_RNA) where: Base-Base interactions energy: -233.146 where: short stacking energy: -112.625 Base-Backbone interact. energy: -1.531 local terms energy: -173.165458 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -24.263 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -227.437810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.437810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.437810 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -74.576 Base-Backbone interact. energy: -1.115 local terms energy: -107.784939 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -221.676401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.676401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.676401 (E_RNA) where: Base-Base interactions energy: -89.461 where: short stacking energy: -82.410 Base-Backbone interact. energy: 0.440 local terms energy: -132.656101 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -753.144624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.144624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.144624 (E_RNA) where: Base-Base interactions energy: -513.521 where: short stacking energy: -213.228 Base-Backbone interact. energy: -2.085 local terms energy: -237.538655 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -719.813209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.813209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.813209 (E_RNA) where: Base-Base interactions energy: -470.428 where: short stacking energy: -199.199 Base-Backbone interact. energy: -2.599 local terms energy: -246.786185 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -668.661261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.661261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.661261 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -196.440 Base-Backbone interact. energy: -2.751 local terms energy: -225.028928 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.319 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -603.544041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.544041 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -193.138 Base-Backbone interact. energy: -1.289 local terms energy: -207.305154 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -569.531465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.531465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531465 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -161.615 Base-Backbone interact. energy: 0.321 local terms energy: -206.852178 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -501.435178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.435178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.435178 (E_RNA) where: Base-Base interactions energy: -320.463 where: short stacking energy: -155.396 Base-Backbone interact. energy: 2.012 local terms energy: -182.984517 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -533.313407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.313407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.313407 (E_RNA) where: Base-Base interactions energy: -337.366 where: short stacking energy: -146.827 Base-Backbone interact. energy: -0.943 local terms energy: -195.004316 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -423.292357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.292357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.292357 (E_RNA) where: Base-Base interactions energy: -247.063 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.779 local terms energy: -175.450308 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -17.677 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: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -227.008123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.008123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.008123 (E_RNA) where: Base-Base interactions energy: -92.043 where: short stacking energy: -57.142 Base-Backbone interact. energy: -0.631 local terms energy: -134.334709 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: 3.548 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: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -283.515214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.515214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.515214 (E_RNA) where: Base-Base interactions energy: -156.578 where: short stacking energy: -83.384 Base-Backbone interact. energy: -1.007 local terms energy: -125.929609 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: 2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -742.014773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.014773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.014773 (E_RNA) where: Base-Base interactions energy: -486.752 where: short stacking energy: -224.657 Base-Backbone interact. energy: -0.607 local terms energy: -254.656098 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -59.741 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -742.207676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.207676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.207676 (E_RNA) where: Base-Base interactions energy: -511.347 where: short stacking energy: -217.003 Base-Backbone interact. energy: 0.272 local terms energy: -231.132140 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -682.416887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.416887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.416887 (E_RNA) where: Base-Base interactions energy: -456.765 where: short stacking energy: -196.025 Base-Backbone interact. energy: -0.793 local terms energy: -224.858814 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -601.755746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.755746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.755746 (E_RNA) where: Base-Base interactions energy: -380.918 where: short stacking energy: -188.264 Base-Backbone interact. energy: -1.277 local terms energy: -219.560251 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -597.760031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760031 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -187.896 Base-Backbone interact. energy: -0.082 local terms energy: -215.885328 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -487.652954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.652954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.652954 (E_RNA) where: Base-Base interactions energy: -306.279 where: short stacking energy: -150.800 Base-Backbone interact. energy: 1.234 local terms energy: -182.608348 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -536.581033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.581033 (E_RNA) where: Base-Base interactions energy: -341.766 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.499 local terms energy: -194.316149 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -27.825 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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -406.168447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.168447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.168447 (E_RNA) where: Base-Base interactions energy: -238.477 where: short stacking energy: -117.710 Base-Backbone interact. energy: 2.483 local terms energy: -170.173700 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -16.988 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: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -314.891348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.891348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.891348 (E_RNA) where: Base-Base interactions energy: -166.426 where: short stacking energy: -84.312 Base-Backbone interact. energy: 1.133 local terms energy: -149.597982 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: 8.514 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -219.043408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.043408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.043408 (E_RNA) where: Base-Base interactions energy: -90.778 where: short stacking energy: -83.923 Base-Backbone interact. energy: 2.294 local terms energy: -130.558809 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -736.903744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.903744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.903744 (E_RNA) where: Base-Base interactions energy: -489.751 where: short stacking energy: -222.258 Base-Backbone interact. energy: -0.420 local terms energy: -246.732549 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -731.359965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.359965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.359965 (E_RNA) where: Base-Base interactions energy: -512.031 where: short stacking energy: -224.488 Base-Backbone interact. energy: -0.859 local terms energy: -218.470090 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -677.415048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.415048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.415048 (E_RNA) where: Base-Base interactions energy: -454.729 where: short stacking energy: -187.351 Base-Backbone interact. energy: 1.814 local terms energy: -224.500588 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -51.616 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -629.744834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.744834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.744834 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -193.607 Base-Backbone interact. energy: -1.468 local terms energy: -230.959070 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -547.633542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.633542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.633542 (E_RNA) where: Base-Base interactions energy: -343.376 where: short stacking energy: -171.198 Base-Backbone interact. energy: -1.317 local terms energy: -202.940701 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -23.707 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: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -459.642192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.642192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.642192 (E_RNA) where: Base-Base interactions energy: -295.635 where: short stacking energy: -133.116 Base-Backbone interact. energy: -0.253 local terms energy: -163.754059 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -498.830790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.830790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.830790 (E_RNA) where: Base-Base interactions energy: -330.620 where: short stacking energy: -152.164 Base-Backbone interact. energy: 0.398 local terms energy: -168.609561 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -27.922 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -394.811217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.811217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.811217 (E_RNA) where: Base-Base interactions energy: -238.963 where: short stacking energy: -108.920 Base-Backbone interact. energy: 8.417 local terms energy: -164.265882 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -263.606493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.606493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.606493 (E_RNA) where: Base-Base interactions energy: -106.731 where: short stacking energy: -75.932 Base-Backbone interact. energy: 0.261 local terms energy: -157.136964 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: 2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -209.276393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.276393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.276393 (E_RNA) where: Base-Base interactions energy: -77.307 where: short stacking energy: -50.311 Base-Backbone interact. energy: -1.539 local terms energy: -130.430149 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: 6.106 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: 30 Temperature: 0.900000 Total energy: -756.684747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.684747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.684747 (E_RNA) where: Base-Base interactions energy: -519.855 where: short stacking energy: -226.371 Base-Backbone interact. energy: -0.827 local terms energy: -236.003064 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -54.276 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: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -727.403816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.403816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.403816 (E_RNA) where: Base-Base interactions energy: -494.009 where: short stacking energy: -236.518 Base-Backbone interact. energy: 0.807 local terms energy: -234.201806 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -65.469 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -701.121154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.121154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.121154 (E_RNA) where: Base-Base interactions energy: -476.680 where: short stacking energy: -208.045 Base-Backbone interact. energy: -0.925 local terms energy: -223.515841 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -640.215569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.215569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.215569 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -179.562 Base-Backbone interact. energy: -2.464 local terms energy: -229.665967 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -35.305 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -542.803039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.803039 (E_RNA) where: Base-Base interactions energy: -356.959 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.118 local terms energy: -185.725914 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -486.553400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.553400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.553400 (E_RNA) where: Base-Base interactions energy: -289.646 where: short stacking energy: -148.550 Base-Backbone interact. energy: 1.981 local terms energy: -198.888520 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -26.490 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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -439.656466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.656466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.656466 (E_RNA) where: Base-Base interactions energy: -252.775 where: short stacking energy: -120.492 Base-Backbone interact. energy: -0.473 local terms energy: -186.408406 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -446.481024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.481024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.481024 (E_RNA) where: Base-Base interactions energy: -270.167 where: short stacking energy: -121.059 Base-Backbone interact. energy: 0.026 local terms energy: -176.340173 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -264.798361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.798361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.798361 (E_RNA) where: Base-Base interactions energy: -121.761 where: short stacking energy: -78.677 Base-Backbone interact. energy: 2.574 local terms energy: -145.612089 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: 3.796 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -207.279458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.279458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.279458 (E_RNA) where: Base-Base interactions energy: -92.628 where: short stacking energy: -60.123 Base-Backbone interact. energy: 0.042 local terms energy: -114.693148 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: 12.903 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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -755.723673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.723673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.723673 (E_RNA) where: Base-Base interactions energy: -519.625 where: short stacking energy: -226.613 Base-Backbone interact. energy: -2.025 local terms energy: -234.074090 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -60.200 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -732.335640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.335640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.335640 (E_RNA) where: Base-Base interactions energy: -513.196 where: short stacking energy: -210.560 Base-Backbone interact. energy: -0.973 local terms energy: -218.166816 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -688.870073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.870073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.870073 (E_RNA) where: Base-Base interactions energy: -455.230 where: short stacking energy: -209.837 Base-Backbone interact. energy: -0.626 local terms energy: -233.014954 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -57.098 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: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -660.327055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.327055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.327055 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -197.967 Base-Backbone interact. energy: -0.668 local terms energy: -242.003540 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -51.018 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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -572.068100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068100 (E_RNA) where: Base-Base interactions energy: -365.476 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.559 local terms energy: -206.032639 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -50.777 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: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -465.736032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.736032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.736032 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -122.871 Base-Backbone interact. energy: 0.100 local terms energy: -204.975906 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -445.204257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.204257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.204257 (E_RNA) where: Base-Base interactions energy: -250.190 where: short stacking energy: -128.285 Base-Backbone interact. energy: -1.477 local terms energy: -193.538184 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -20.146 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: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -313.474876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.474876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.474876 (E_RNA) where: Base-Base interactions energy: -148.491 where: short stacking energy: -103.231 Base-Backbone interact. energy: 0.161 local terms energy: -165.144252 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -396.220790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.220790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.220790 (E_RNA) where: Base-Base interactions energy: -231.997 where: short stacking energy: -100.964 Base-Backbone interact. energy: -0.878 local terms energy: -163.345402 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -31.274 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -216.936845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.936845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.936845 (E_RNA) where: Base-Base interactions energy: -65.524 where: short stacking energy: -54.615 Base-Backbone interact. energy: -1.103 local terms energy: -150.310597 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -20.752 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -758.326655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.326655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.326655 (E_RNA) where: Base-Base interactions energy: -522.752 where: short stacking energy: -215.135 Base-Backbone interact. energy: -3.465 local terms energy: -232.110160 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -57.186 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -710.496505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.496505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.496505 (E_RNA) where: Base-Base interactions energy: -472.469 where: short stacking energy: -209.936 Base-Backbone interact. energy: -0.465 local terms energy: -237.562943 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -655.349435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.349435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.349435 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -181.512 Base-Backbone interact. energy: -0.753 local terms energy: -218.962024 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -636.586061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.586061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.586061 (E_RNA) where: Base-Base interactions energy: -401.513 where: short stacking energy: -190.206 Base-Backbone interact. energy: -0.415 local terms energy: -234.658584 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -546.147448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.147448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.147448 (E_RNA) where: Base-Base interactions energy: -339.567 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.516 local terms energy: -206.063866 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -470.737972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.737972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.737972 (E_RNA) where: Base-Base interactions energy: -296.376 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.640 local terms energy: -173.722598 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -504.152159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.152159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.152159 (E_RNA) where: Base-Base interactions energy: -316.707 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.616 local terms energy: -186.829622 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -32.509 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: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -339.911668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.911668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.911668 (E_RNA) where: Base-Base interactions energy: -193.438 where: short stacking energy: -106.195 Base-Backbone interact. energy: 1.600 local terms energy: -148.073932 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -348.280856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.280856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.280856 (E_RNA) where: Base-Base interactions energy: -201.102 where: short stacking energy: -110.926 Base-Backbone interact. energy: -0.077 local terms energy: -147.101859 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -13.023 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -207.219293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.219293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.219293 (E_RNA) where: Base-Base interactions energy: -60.578 where: short stacking energy: -39.849 Base-Backbone interact. energy: -1.378 local terms energy: -145.263539 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: 3.665 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: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -786.853653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.853653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.853653 (E_RNA) where: Base-Base interactions energy: -544.323 where: short stacking energy: -236.668 Base-Backbone interact. energy: 2.446 local terms energy: -244.977072 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -711.033362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.033362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.033362 (E_RNA) where: Base-Base interactions energy: -480.864 where: short stacking energy: -216.904 Base-Backbone interact. energy: 0.146 local terms energy: -230.315661 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -54.905 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -672.978175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.978175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.978175 (E_RNA) where: Base-Base interactions energy: -449.071 where: short stacking energy: -191.233 Base-Backbone interact. energy: 5.877 local terms energy: -229.784817 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -56.593 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: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -658.433447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.433447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.433447 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -198.453 Base-Backbone interact. energy: -1.253 local terms energy: -222.711715 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -536.576311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.576311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576311 (E_RNA) where: Base-Base interactions energy: -331.851 where: short stacking energy: -167.898 Base-Backbone interact. energy: -1.427 local terms energy: -203.298274 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -470.581246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.581246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.581246 (E_RNA) where: Base-Base interactions energy: -272.154 where: short stacking energy: -143.700 Base-Backbone interact. energy: 1.003 local terms energy: -199.429992 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -455.600568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.600568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.600568 (E_RNA) where: Base-Base interactions energy: -290.944 where: short stacking energy: -119.913 Base-Backbone interact. energy: 0.395 local terms energy: -165.051693 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -11.183 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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -401.783824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.783824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.783824 (E_RNA) where: Base-Base interactions energy: -254.545 where: short stacking energy: -116.203 Base-Backbone interact. energy: 4.389 local terms energy: -151.628277 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -319.556195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.556195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.556195 (E_RNA) where: Base-Base interactions energy: -170.957 where: short stacking energy: -106.559 Base-Backbone interact. energy: 1.462 local terms energy: -150.061061 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -216.660214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.660214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.660214 (E_RNA) where: Base-Base interactions energy: -78.696 where: short stacking energy: -60.946 Base-Backbone interact. energy: -1.286 local terms energy: -136.678435 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -22.472 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: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -763.417744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.417744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.417744 (E_RNA) where: Base-Base interactions energy: -509.974 where: short stacking energy: -216.155 Base-Backbone interact. energy: -1.155 local terms energy: -252.289144 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -33.523 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -709.690492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.690492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.690492 (E_RNA) where: Base-Base interactions energy: -477.881 where: short stacking energy: -210.344 Base-Backbone interact. energy: -1.273 local terms energy: -230.535556 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -56.415 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: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -663.769867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.769867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.769867 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -200.120 Base-Backbone interact. energy: -2.210 local terms energy: -236.768528 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -634.206671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.206671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.206671 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -208.277 Base-Backbone interact. energy: -1.272 local terms energy: -211.991602 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -55.798 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -560.872484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.872484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.872484 (E_RNA) where: Base-Base interactions energy: -347.365 where: short stacking energy: -175.333 Base-Backbone interact. energy: -0.027 local terms energy: -213.480329 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -533.394737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.394737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.394737 (E_RNA) where: Base-Base interactions energy: -341.684 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.992 local terms energy: -190.718260 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -37.721 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: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -444.743348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.743348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.743348 (E_RNA) where: Base-Base interactions energy: -275.306 where: short stacking energy: -123.348 Base-Backbone interact. energy: 2.112 local terms energy: -171.549723 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -14.485 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: 34 Temperature: 1.250000 Total energy: -379.484218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.484218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.484218 (E_RNA) where: Base-Base interactions energy: -196.530 where: short stacking energy: -101.119 Base-Backbone interact. energy: -0.241 local terms energy: -182.713287 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -306.855519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.855519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.855519 (E_RNA) where: Base-Base interactions energy: -168.041 where: short stacking energy: -87.898 Base-Backbone interact. energy: -1.838 local terms energy: -136.977108 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -2.871 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -260.971080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.971080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.971080 (E_RNA) where: Base-Base interactions energy: -137.019 where: short stacking energy: -74.360 Base-Backbone interact. energy: -0.428 local terms energy: -123.523682 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -769.432122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.432122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.432122 (E_RNA) where: Base-Base interactions energy: -527.151 where: short stacking energy: -204.493 Base-Backbone interact. energy: -0.324 local terms energy: -241.956513 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -736.745910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.745910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.745910 (E_RNA) where: Base-Base interactions energy: -503.665 where: short stacking energy: -236.717 Base-Backbone interact. energy: -0.820 local terms energy: -232.260824 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -60.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -692.681756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.681756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.681756 (E_RNA) where: Base-Base interactions energy: -465.919 where: short stacking energy: -208.535 Base-Backbone interact. energy: -1.074 local terms energy: -225.688874 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -666.648484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.648484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.648484 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -197.797 Base-Backbone interact. energy: -0.362 local terms energy: -234.810409 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -57.681 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -577.413427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.413427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.413427 (E_RNA) where: Base-Base interactions energy: -364.297 where: short stacking energy: -184.946 Base-Backbone interact. energy: 1.434 local terms energy: -214.550237 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -481.074666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.074666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.074666 (E_RNA) where: Base-Base interactions energy: -313.823 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.730 local terms energy: -166.521562 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -25.798 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -547.084119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.084119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.084119 (E_RNA) where: Base-Base interactions energy: -353.667 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.621 local terms energy: -192.795302 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -31.649 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: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -403.878039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.878039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.878039 (E_RNA) where: Base-Base interactions energy: -238.098 where: short stacking energy: -113.906 Base-Backbone interact. energy: 4.346 local terms energy: -170.126029 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -325.482228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.482228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.482228 (E_RNA) where: Base-Base interactions energy: -151.884 where: short stacking energy: -93.464 Base-Backbone interact. energy: 2.344 local terms energy: -175.942789 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -227.727079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.727079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.727079 (E_RNA) where: Base-Base interactions energy: -105.517 where: short stacking energy: -66.810 Base-Backbone interact. energy: 3.887 local terms energy: -126.097001 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -763.290474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.290474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.290474 (E_RNA) where: Base-Base interactions energy: -525.916 where: short stacking energy: -186.470 Base-Backbone interact. energy: -1.494 local terms energy: -235.880204 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -51.078 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -763.908192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.908192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.908192 (E_RNA) where: Base-Base interactions energy: -515.543 where: short stacking energy: -238.675 Base-Backbone interact. energy: -0.995 local terms energy: -247.369687 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -62.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -672.922860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.922860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.922860 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -211.481 Base-Backbone interact. energy: -0.478 local terms energy: -236.185806 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -57.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -625.782259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.782259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.782259 (E_RNA) where: Base-Base interactions energy: -407.516 where: short stacking energy: -193.012 Base-Backbone interact. energy: -1.959 local terms energy: -216.307031 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -52.841 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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -577.256016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.256016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256016 (E_RNA) where: Base-Base interactions energy: -366.122 where: short stacking energy: -184.145 Base-Backbone interact. energy: -0.475 local terms energy: -210.659348 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -517.453265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.453265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453265 (E_RNA) where: Base-Base interactions energy: -320.063 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.665 local terms energy: -196.725887 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -40.655 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -600.891981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.891981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891981 (E_RNA) where: Base-Base interactions energy: -389.682 where: short stacking energy: -175.584 Base-Backbone interact. energy: 1.506 local terms energy: -212.716429 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -436.678586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.678586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.678586 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -123.945 Base-Backbone interact. energy: -1.732 local terms energy: -166.674871 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -15.787 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: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -319.335301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.335301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.335301 (E_RNA) where: Base-Base interactions energy: -161.216 where: short stacking energy: -94.754 Base-Backbone interact. energy: -0.824 local terms energy: -157.295719 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -3.916 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -244.371508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.371508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.371508 (E_RNA) where: Base-Base interactions energy: -104.468 where: short stacking energy: -73.773 Base-Backbone interact. energy: 1.539 local terms energy: -141.442166 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -779.437474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.437474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.437474 (E_RNA) where: Base-Base interactions energy: -536.092 where: short stacking energy: -211.390 Base-Backbone interact. energy: -2.569 local terms energy: -240.776697 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -55.305 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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -750.031471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.031471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.031471 (E_RNA) where: Base-Base interactions energy: -515.130 where: short stacking energy: -225.743 Base-Backbone interact. energy: -0.830 local terms energy: -234.071177 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -701.664900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.664900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.664900 (E_RNA) where: Base-Base interactions energy: -461.320 where: short stacking energy: -210.470 Base-Backbone interact. energy: -0.760 local terms energy: -239.585385 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -611.165338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.165338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.165338 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -197.880 Base-Backbone interact. energy: -0.602 local terms energy: -215.819384 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -611.099839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.099839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.099839 (E_RNA) where: Base-Base interactions energy: -395.562 where: short stacking energy: -199.422 Base-Backbone interact. energy: -0.191 local terms energy: -215.346961 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -52.662 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: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -597.612346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.612346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.612346 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -183.314 Base-Backbone interact. energy: -1.078 local terms energy: -207.445655 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -504.948318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.948318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.948318 (E_RNA) where: Base-Base interactions energy: -337.386 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.467 local terms energy: -167.094362 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -495.561831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.561831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.561831 (E_RNA) where: Base-Base interactions energy: -300.605 where: short stacking energy: -140.952 Base-Backbone interact. energy: -0.563 local terms energy: -194.393490 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -317.002135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.002135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.002135 (E_RNA) where: Base-Base interactions energy: -157.434 where: short stacking energy: -101.137 Base-Backbone interact. energy: -0.278 local terms energy: -159.290612 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -17.987 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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -217.180021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.180021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.180021 (E_RNA) where: Base-Base interactions energy: -76.167 where: short stacking energy: -65.333 Base-Backbone interact. energy: 1.860 local terms energy: -142.872567 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: 1.313 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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -759.539747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.539747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.539747 (E_RNA) where: Base-Base interactions energy: -524.834 where: short stacking energy: -221.855 Base-Backbone interact. energy: -0.378 local terms energy: -234.327687 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -57.228 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -748.701299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.701299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.701299 (E_RNA) where: Base-Base interactions energy: -521.939 where: short stacking energy: -208.832 Base-Backbone interact. energy: -4.336 local terms energy: -222.426298 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -638.637445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.637445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.637445 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -201.892 Base-Backbone interact. energy: -0.774 local terms energy: -232.185883 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -59.519 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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -690.584027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.584027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.584027 (E_RNA) where: Base-Base interactions energy: -464.739 where: short stacking energy: -219.498 Base-Backbone interact. energy: -0.101 local terms energy: -225.744109 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -662.592762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.592762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.592762 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -204.152 Base-Backbone interact. energy: -0.634 local terms energy: -222.251481 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -50.917 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: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -586.360693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.360693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360693 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.316 local terms energy: -209.656310 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -504.220826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.220826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.220826 (E_RNA) where: Base-Base interactions energy: -313.334 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.842 local terms energy: -190.044784 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -459.075172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.075172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.075172 (E_RNA) where: Base-Base interactions energy: -275.668 where: short stacking energy: -114.739 Base-Backbone interact. energy: 1.009 local terms energy: -184.416071 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -29.943 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: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -307.415953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.415953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.415953 (E_RNA) where: Base-Base interactions energy: -156.974 where: short stacking energy: -104.259 Base-Backbone interact. energy: -1.251 local terms energy: -149.191612 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -220.502694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.502694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.502694 (E_RNA) where: Base-Base interactions energy: -83.476 where: short stacking energy: -67.022 Base-Backbone interact. energy: 0.856 local terms energy: -137.882592 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: 11.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -789.397821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.397821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.397821 (E_RNA) where: Base-Base interactions energy: -540.722 where: short stacking energy: -235.399 Base-Backbone interact. energy: -0.119 local terms energy: -248.556852 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -58.390 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -758.070393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.070393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.070393 (E_RNA) where: Base-Base interactions energy: -513.541 where: short stacking energy: -193.184 Base-Backbone interact. energy: 0.513 local terms energy: -245.042452 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -51.337 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -633.889216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.889216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.889216 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -202.856 Base-Backbone interact. energy: -1.313 local terms energy: -231.291132 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -37.784 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -657.092142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.092142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.092142 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -197.335 Base-Backbone interact. energy: -0.663 local terms energy: -209.847411 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -621.452872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.452872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.452872 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -178.592 Base-Backbone interact. energy: -0.301 local terms energy: -216.551744 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -32.620 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: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -566.559367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.559367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559367 (E_RNA) where: Base-Base interactions energy: -362.549 where: short stacking energy: -175.407 Base-Backbone interact. energy: -0.841 local terms energy: -203.169432 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -471.461782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.461782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.461782 (E_RNA) where: Base-Base interactions energy: -320.002 where: short stacking energy: -137.289 Base-Backbone interact. energy: -2.307 local terms energy: -149.153355 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -444.784655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.784655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.784655 (E_RNA) where: Base-Base interactions energy: -262.264 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.966 local terms energy: -181.553865 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -25.156 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: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -330.514056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.514056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.514056 (E_RNA) where: Base-Base interactions energy: -156.022 where: short stacking energy: -80.621 Base-Backbone interact. energy: -1.019 local terms energy: -173.473450 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -213.643452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.643452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.643452 (E_RNA) where: Base-Base interactions energy: -90.748 where: short stacking energy: -74.983 Base-Backbone interact. energy: 1.235 local terms energy: -124.130505 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -766.508647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.508647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.508647 (E_RNA) where: Base-Base interactions energy: -520.455 where: short stacking energy: -220.729 Base-Backbone interact. energy: -1.464 local terms energy: -244.590493 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -729.143043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.143043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.143043 (E_RNA) where: Base-Base interactions energy: -493.284 where: short stacking energy: -205.719 Base-Backbone interact. energy: -0.908 local terms energy: -234.951712 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -61.936 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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -683.962428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.962428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.962428 (E_RNA) where: Base-Base interactions energy: -460.510 where: short stacking energy: -206.241 Base-Backbone interact. energy: -2.100 local terms energy: -221.352255 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -58.506 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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -623.087660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.087660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.087660 (E_RNA) where: Base-Base interactions energy: -378.596 where: short stacking energy: -184.267 Base-Backbone interact. energy: -0.675 local terms energy: -243.816837 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -580.585944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.585944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.585944 (E_RNA) where: Base-Base interactions energy: -365.308 where: short stacking energy: -163.674 Base-Backbone interact. energy: 1.419 local terms energy: -216.697022 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -44.981 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: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -522.989585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.989585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.989585 (E_RNA) where: Base-Base interactions energy: -318.235 where: short stacking energy: -178.005 Base-Backbone interact. energy: -1.768 local terms energy: -202.986378 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -45.849 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -509.581752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.581752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.581752 (E_RNA) where: Base-Base interactions energy: -326.100 where: short stacking energy: -154.106 Base-Backbone interact. energy: -2.041 local terms energy: -181.441171 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -427.999886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.999886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.999886 (E_RNA) where: Base-Base interactions energy: -257.989 where: short stacking energy: -127.551 Base-Backbone interact. energy: -0.003 local terms energy: -170.008635 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -252.196970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.196970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.196970 (E_RNA) where: Base-Base interactions energy: -109.888 where: short stacking energy: -62.093 Base-Backbone interact. energy: 1.749 local terms energy: -144.057812 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -27.641 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -210.901462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.901462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.901462 (E_RNA) where: Base-Base interactions energy: -75.006 where: short stacking energy: -62.583 Base-Backbone interact. energy: 0.815 local terms energy: -136.710642 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: 4.025 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: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -757.448910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.448910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.448910 (E_RNA) where: Base-Base interactions energy: -512.884 where: short stacking energy: -224.575 Base-Backbone interact. energy: -0.887 local terms energy: -243.678182 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -56.795 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -735.066215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.066215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.066215 (E_RNA) where: Base-Base interactions energy: -504.691 where: short stacking energy: -213.771 Base-Backbone interact. energy: -0.666 local terms energy: -229.709272 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -61.327 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -692.258608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.258608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.258608 (E_RNA) where: Base-Base interactions energy: -453.292 where: short stacking energy: -225.967 Base-Backbone interact. energy: -0.469 local terms energy: -238.497757 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -58.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -559.544026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544026 (E_RNA) where: Base-Base interactions energy: -331.331 where: short stacking energy: -177.218 Base-Backbone interact. energy: -0.388 local terms energy: -227.824833 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -51.209 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: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -610.882342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.882342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.882342 (E_RNA) where: Base-Base interactions energy: -379.038 where: short stacking energy: -202.466 Base-Backbone interact. energy: -0.384 local terms energy: -231.460965 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -53.000 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -520.885555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.885555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.885555 (E_RNA) where: Base-Base interactions energy: -342.663 where: short stacking energy: -151.431 Base-Backbone interact. energy: -2.317 local terms energy: -175.905547 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -25.083 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -523.525467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.525467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.525467 (E_RNA) where: Base-Base interactions energy: -319.640 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.365 local terms energy: -203.520902 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -459.738186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.738186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.738186 (E_RNA) where: Base-Base interactions energy: -291.696 where: short stacking energy: -131.556 Base-Backbone interact. energy: 2.485 local terms energy: -170.527114 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -275.843419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.843419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.843419 (E_RNA) where: Base-Base interactions energy: -124.168 where: short stacking energy: -65.033 Base-Backbone interact. energy: -0.526 local terms energy: -151.148760 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -1.369 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: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -198.912651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.912651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.912651 (E_RNA) where: Base-Base interactions energy: -80.179 where: short stacking energy: -73.174 Base-Backbone interact. energy: 1.009 local terms energy: -119.741810 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: 4.868 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: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -773.905095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.905095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.905095 (E_RNA) where: Base-Base interactions energy: -520.694 where: short stacking energy: -216.887 Base-Backbone interact. energy: -0.527 local terms energy: -252.683434 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -63.644 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -726.876171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.876171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.876171 (E_RNA) where: Base-Base interactions energy: -479.748 where: short stacking energy: -228.500 Base-Backbone interact. energy: -2.352 local terms energy: -244.776142 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -33.780 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: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -705.342909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.342909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.342909 (E_RNA) where: Base-Base interactions energy: -463.241 where: short stacking energy: -208.593 Base-Backbone interact. energy: -0.446 local terms energy: -241.655487 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -58.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -603.399389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399389 (E_RNA) where: Base-Base interactions energy: -386.124 where: short stacking energy: -202.062 Base-Backbone interact. energy: -0.522 local terms energy: -216.753315 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -591.274036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.274036 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -187.258 Base-Backbone interact. energy: -0.301 local terms energy: -195.861772 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -557.290582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.290582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290582 (E_RNA) where: Base-Base interactions energy: -352.990 where: short stacking energy: -134.017 Base-Backbone interact. energy: 0.101 local terms energy: -204.401021 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -30.262 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: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -513.410599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.410599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.410599 (E_RNA) where: Base-Base interactions energy: -309.459 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.289 local terms energy: -203.662400 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -39.785 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: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -491.011433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.011433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.011433 (E_RNA) where: Base-Base interactions energy: -303.391 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.460 local terms energy: -187.160391 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -34.122 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -220.493943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.493943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.493943 (E_RNA) where: Base-Base interactions energy: -72.900 where: short stacking energy: -59.380 Base-Backbone interact. energy: 2.336 local terms energy: -149.930486 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -306.832378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.832378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.832378 (E_RNA) where: Base-Base interactions energy: -162.237 where: short stacking energy: -97.298 Base-Backbone interact. energy: -0.992 local terms energy: -143.603463 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -9.508 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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -752.361783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.361783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.361783 (E_RNA) where: Base-Base interactions energy: -506.480 where: short stacking energy: -216.086 Base-Backbone interact. energy: -0.951 local terms energy: -244.930423 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -732.576462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.576462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.576462 (E_RNA) where: Base-Base interactions energy: -494.253 where: short stacking energy: -209.552 Base-Backbone interact. energy: -0.661 local terms energy: -237.662275 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -731.335688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.335688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.335688 (E_RNA) where: Base-Base interactions energy: -487.831 where: short stacking energy: -225.974 Base-Backbone interact. energy: -0.116 local terms energy: -243.388748 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -656.513157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.513157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.513157 (E_RNA) where: Base-Base interactions energy: -420.488 where: short stacking energy: -199.487 Base-Backbone interact. energy: 1.676 local terms energy: -237.700291 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -596.862017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.862017 (E_RNA) where: Base-Base interactions energy: -364.511 where: short stacking energy: -178.950 Base-Backbone interact. energy: 1.013 local terms energy: -233.363530 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -587.570513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570513 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.487 local terms energy: -191.617778 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -33.598 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: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -489.259012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.259012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.259012 (E_RNA) where: Base-Base interactions energy: -302.398 where: short stacking energy: -163.467 Base-Backbone interact. energy: 0.462 local terms energy: -187.323295 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -37.031 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: 43 Temperature: 1.250000 Total energy: -522.772026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772026 (E_RNA) where: Base-Base interactions energy: -339.114 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.487 local terms energy: -183.170912 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -253.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.000403 (E_RNA) where: Base-Base interactions energy: -104.740 where: short stacking energy: -84.054 Base-Backbone interact. energy: -0.242 local terms energy: -148.017896 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -1.150 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: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -265.355660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.355660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.355660 (E_RNA) where: Base-Base interactions energy: -125.872 where: short stacking energy: -71.259 Base-Backbone interact. energy: -0.850 local terms energy: -138.633608 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -1.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -752.248031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.248031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.248031 (E_RNA) where: Base-Base interactions energy: -508.576 where: short stacking energy: -223.471 Base-Backbone interact. energy: -3.619 local terms energy: -240.053044 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -36.895 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: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -726.840624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.840624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.840624 (E_RNA) where: Base-Base interactions energy: -483.393 where: short stacking energy: -216.298 Base-Backbone interact. energy: -0.689 local terms energy: -242.758627 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -717.612481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.612481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.612481 (E_RNA) where: Base-Base interactions energy: -473.562 where: short stacking energy: -218.803 Base-Backbone interact. energy: 1.437 local terms energy: -245.487539 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -36.227 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -645.020584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.020584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.020584 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -185.371 Base-Backbone interact. energy: -0.181 local terms energy: -221.052320 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -606.708829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.708829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.708829 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -172.752 Base-Backbone interact. energy: -2.681 local terms energy: -210.547621 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -529.417307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.417307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417307 (E_RNA) where: Base-Base interactions energy: -321.320 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.049 local terms energy: -208.048760 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -41.638 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -508.622644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.622644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.622644 (E_RNA) where: Base-Base interactions energy: -308.651 where: short stacking energy: -145.091 Base-Backbone interact. energy: 1.089 local terms energy: -201.061043 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -446.972825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.972825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.972825 (E_RNA) where: Base-Base interactions energy: -253.588 where: short stacking energy: -128.003 Base-Backbone interact. energy: -0.565 local terms energy: -192.819768 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -31.715 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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -292.889237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.889237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.889237 (E_RNA) where: Base-Base interactions energy: -170.605 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.377 local terms energy: -121.907524 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -226.000804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.000804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.000804 (E_RNA) where: Base-Base interactions energy: -85.826 where: short stacking energy: -80.819 Base-Backbone interact. energy: 0.759 local terms energy: -140.932955 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -785.570583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.570583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.570583 (E_RNA) where: Base-Base interactions energy: -522.452 where: short stacking energy: -224.960 Base-Backbone interact. energy: -0.926 local terms energy: -262.192967 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -66.243 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: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -730.360844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.360844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.360844 (E_RNA) where: Base-Base interactions energy: -491.142 where: short stacking energy: -228.673 Base-Backbone interact. energy: -0.951 local terms energy: -238.268124 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -62.147 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: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -704.437945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.437945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.437945 (E_RNA) where: Base-Base interactions energy: -465.956 where: short stacking energy: -209.254 Base-Backbone interact. energy: -1.995 local terms energy: -236.487495 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -654.468360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.468360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.468360 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -184.691 Base-Backbone interact. energy: 1.085 local terms energy: -234.881502 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -632.672746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.672746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.672746 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -187.181 Base-Backbone interact. energy: -0.584 local terms energy: -206.771282 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -609.920019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.920019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.920019 (E_RNA) where: Base-Base interactions energy: -396.514 where: short stacking energy: -192.614 Base-Backbone interact. energy: 0.532 local terms energy: -213.938440 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -58.673 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: 45 Temperature: 1.200000 Total energy: -493.291885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.291885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.291885 (E_RNA) where: Base-Base interactions energy: -305.847 where: short stacking energy: -149.533 Base-Backbone interact. energy: -1.248 local terms energy: -186.197156 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -26.255 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -333.428452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.428452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.428452 (E_RNA) where: Base-Base interactions energy: -164.297 where: short stacking energy: -87.798 Base-Backbone interact. energy: 1.042 local terms energy: -170.173530 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -420.111386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.111386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.111386 (E_RNA) where: Base-Base interactions energy: -262.220 where: short stacking energy: -124.697 Base-Backbone interact. energy: 1.550 local terms energy: -159.441363 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -221.551934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.551934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.551934 (E_RNA) where: Base-Base interactions energy: -70.525 where: short stacking energy: -49.899 Base-Backbone interact. energy: -0.916 local terms energy: -150.111543 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -739.882056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.882056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.882056 (E_RNA) where: Base-Base interactions energy: -505.077 where: short stacking energy: -222.658 Base-Backbone interact. energy: -0.507 local terms energy: -234.298383 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -60.475 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -726.296995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.296995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.296995 (E_RNA) where: Base-Base interactions energy: -484.762 where: short stacking energy: -189.802 Base-Backbone interact. energy: 0.430 local terms energy: -241.965058 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -697.726702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.726702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.726702 (E_RNA) where: Base-Base interactions energy: -459.917 where: short stacking energy: -204.300 Base-Backbone interact. energy: -0.405 local terms energy: -237.403943 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -51.706 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -654.468975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.468975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.468975 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -195.601 Base-Backbone interact. energy: -0.658 local terms energy: -217.399607 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -53.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -596.962594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962594 (E_RNA) where: Base-Base interactions energy: -365.892 where: short stacking energy: -187.425 Base-Backbone interact. energy: -1.055 local terms energy: -230.016001 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -44.932 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -606.920403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.920403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.920403 (E_RNA) where: Base-Base interactions energy: -379.288 where: short stacking energy: -158.958 Base-Backbone interact. energy: -2.122 local terms energy: -225.510762 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -38.567 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: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -486.192082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.192082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.192082 (E_RNA) where: Base-Base interactions energy: -291.489 where: short stacking energy: -122.373 Base-Backbone interact. energy: 0.049 local terms energy: -194.752036 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -37.443 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: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -360.844798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.844798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.844798 (E_RNA) where: Base-Base interactions energy: -209.099 where: short stacking energy: -95.450 Base-Backbone interact. energy: -0.441 local terms energy: -151.304646 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -6.091 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: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -359.373236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.373236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.373236 (E_RNA) where: Base-Base interactions energy: -198.730 where: short stacking energy: -108.343 Base-Backbone interact. energy: 1.625 local terms energy: -162.268101 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -17.883 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -216.683699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.683699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.683699 (E_RNA) where: Base-Base interactions energy: -85.944 where: short stacking energy: -68.400 Base-Backbone interact. energy: -1.095 local terms energy: -129.644679 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: 7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -750.222025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.222025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.222025 (E_RNA) where: Base-Base interactions energy: -491.157 where: short stacking energy: -223.327 Base-Backbone interact. energy: -1.474 local terms energy: -257.591064 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -65.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -745.143211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.143211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.143211 (E_RNA) where: Base-Base interactions energy: -485.938 where: short stacking energy: -227.104 Base-Backbone interact. energy: -0.201 local terms energy: -259.004186 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -69.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -705.733539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.733539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.733539 (E_RNA) where: Base-Base interactions energy: -476.661 where: short stacking energy: -203.197 Base-Backbone interact. energy: -0.043 local terms energy: -229.029486 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -622.982521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.982521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.982521 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -194.429 Base-Backbone interact. energy: 0.280 local terms energy: -232.913544 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -660.289960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.289960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.289960 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -219.840 Base-Backbone interact. energy: -1.579 local terms energy: -206.993933 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -628.346188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.346188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.346188 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -189.515 Base-Backbone interact. energy: -1.322 local terms energy: -228.769443 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -51.947 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -509.941827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.941827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.941827 (E_RNA) where: Base-Base interactions energy: -320.580 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.132 local terms energy: -189.229518 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -393.831611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.831611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.831611 (E_RNA) where: Base-Base interactions energy: -219.249 where: short stacking energy: -137.954 Base-Backbone interact. energy: 0.923 local terms energy: -175.505824 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -364.586644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.586644 (E_RNA) where: Base-Base interactions energy: -219.052 where: short stacking energy: -109.636 Base-Backbone interact. energy: -2.690 local terms energy: -142.845015 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -206.503623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.503623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.503623 (E_RNA) where: Base-Base interactions energy: -78.716 where: short stacking energy: -60.657 Base-Backbone interact. energy: 0.156 local terms energy: -127.942982 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -3.776 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -757.721194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.721194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.721194 (E_RNA) where: Base-Base interactions energy: -516.825 where: short stacking energy: -232.342 Base-Backbone interact. energy: -0.920 local terms energy: -239.976476 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -63.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -741.713575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.713575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.713575 (E_RNA) where: Base-Base interactions energy: -488.641 where: short stacking energy: -234.897 Base-Backbone interact. energy: -1.902 local terms energy: -251.170297 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -679.018420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.018420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.018420 (E_RNA) where: Base-Base interactions energy: -453.268 where: short stacking energy: -202.428 Base-Backbone interact. energy: -2.061 local terms energy: -223.689562 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -53.360 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -628.371575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.371575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.371575 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -192.277 Base-Backbone interact. energy: -0.344 local terms energy: -229.416322 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -48.824 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -654.701393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.701393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.701393 (E_RNA) where: Base-Base interactions energy: -420.076 where: short stacking energy: -195.715 Base-Backbone interact. energy: -2.754 local terms energy: -231.871094 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -50.709 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -619.295104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.295104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.295104 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -190.414 Base-Backbone interact. energy: 2.571 local terms energy: -226.697448 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -53.612 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -553.258682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258682 (E_RNA) where: Base-Base interactions energy: -361.110 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.939 local terms energy: -191.209592 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -359.436294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.436294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.436294 (E_RNA) where: Base-Base interactions energy: -178.299 where: short stacking energy: -106.337 Base-Backbone interact. energy: 0.351 local terms energy: -181.488346 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -20.589 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: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -372.877704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.877704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.877704 (E_RNA) where: Base-Base interactions energy: -198.191 where: short stacking energy: -93.423 Base-Backbone interact. energy: -2.053 local terms energy: -172.633183 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -205.559928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.559928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.559928 (E_RNA) where: Base-Base interactions energy: -56.883 where: short stacking energy: -40.261 Base-Backbone interact. energy: -0.848 local terms energy: -147.829187 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: 5.474 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: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -756.765004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.765004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.765004 (E_RNA) where: Base-Base interactions energy: -514.431 where: short stacking energy: -233.847 Base-Backbone interact. energy: -2.373 local terms energy: -239.961207 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -61.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -717.329323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.329323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.329323 (E_RNA) where: Base-Base interactions energy: -490.361 where: short stacking energy: -194.945 Base-Backbone interact. energy: 3.119 local terms energy: -230.087332 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -54.830 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: 49 Temperature: 1.000000 Total energy: -720.025846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.025846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.025846 (E_RNA) where: Base-Base interactions energy: -480.301 where: short stacking energy: -222.507 Base-Backbone interact. energy: -0.377 local terms energy: -239.348123 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -638.605608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.605608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.605608 (E_RNA) where: Base-Base interactions energy: -416.963 where: short stacking energy: -180.294 Base-Backbone interact. energy: -0.832 local terms energy: -220.810898 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -51.663 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -612.811388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.811388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.811388 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -186.346 Base-Backbone interact. energy: 0.039 local terms energy: -228.530371 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -33.510 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -592.920648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920648 (E_RNA) where: Base-Base interactions energy: -383.908 where: short stacking energy: -179.241 Base-Backbone interact. energy: -1.181 local terms energy: -207.831464 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -611.248632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.248632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.248632 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -186.557 Base-Backbone interact. energy: -0.506 local terms energy: -202.672226 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -415.637056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.637056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.637056 (E_RNA) where: Base-Base interactions energy: -250.506 where: short stacking energy: -119.267 Base-Backbone interact. energy: 0.337 local terms energy: -165.467580 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -367.619123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.619123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.619123 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -104.214 Base-Backbone interact. energy: 0.475 local terms energy: -165.698439 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -204.306301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.306301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.306301 (E_RNA) where: Base-Base interactions energy: -57.298 where: short stacking energy: -53.297 Base-Backbone interact. energy: -1.104 local terms energy: -145.904572 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: 7.455 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: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -758.988933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.988933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.988933 (E_RNA) where: Base-Base interactions energy: -516.702 where: short stacking energy: -222.799 Base-Backbone interact. energy: -2.839 local terms energy: -239.448206 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -741.754788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.754788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.754788 (E_RNA) where: Base-Base interactions energy: -503.053 where: short stacking energy: -218.477 Base-Backbone interact. energy: -0.780 local terms energy: -237.922277 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -55.603 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: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -713.267283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.267283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.267283 (E_RNA) where: Base-Base interactions energy: -478.942 where: short stacking energy: -217.712 Base-Backbone interact. energy: -0.812 local terms energy: -233.513381 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -62.421 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -673.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.026134 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -201.340 Base-Backbone interact. energy: -1.038 local terms energy: -227.967421 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -49.168 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: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -602.469414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.469414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469414 (E_RNA) where: Base-Base interactions energy: -376.775 where: short stacking energy: -182.688 Base-Backbone interact. energy: 0.685 local terms energy: -226.379756 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -541.652153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.652153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.652153 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -178.825 Base-Backbone interact. energy: -0.531 local terms energy: -186.220378 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -41.734 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -563.707906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707906 (E_RNA) where: Base-Base interactions energy: -362.967 where: short stacking energy: -165.422 Base-Backbone interact. energy: -1.590 local terms energy: -199.150132 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -43.626 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -375.447468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.447468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.447468 (E_RNA) where: Base-Base interactions energy: -209.033 where: short stacking energy: -80.811 Base-Backbone interact. energy: -1.598 local terms energy: -164.816487 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -8.788 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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -352.123191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.123191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.123191 (E_RNA) where: Base-Base interactions energy: -206.936 where: short stacking energy: -92.949 Base-Backbone interact. energy: 1.684 local terms energy: -146.871625 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -11.702 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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -220.028440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.028440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.028440 (E_RNA) where: Base-Base interactions energy: -72.603 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.415 local terms energy: -147.011359 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -9.321 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -765.931613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.931613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.931613 (E_RNA) where: Base-Base interactions energy: -528.862 where: short stacking energy: -244.276 Base-Backbone interact. energy: 1.485 local terms energy: -238.554423 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -60.953 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: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -742.623603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.623603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.623603 (E_RNA) where: Base-Base interactions energy: -492.949 where: short stacking energy: -226.456 Base-Backbone interact. energy: -0.536 local terms energy: -249.138660 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -63.061 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -724.561552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.561552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.561552 (E_RNA) where: Base-Base interactions energy: -501.426 where: short stacking energy: -201.201 Base-Backbone interact. energy: 0.723 local terms energy: -223.859085 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -632.011175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.011175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.011175 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -194.877 Base-Backbone interact. energy: -1.343 local terms energy: -220.175417 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -54.725 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -618.627458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.627458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.627458 (E_RNA) where: Base-Base interactions energy: -407.757 where: short stacking energy: -176.199 Base-Backbone interact. energy: 1.998 local terms energy: -212.868758 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -543.568445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.568445 (E_RNA) where: Base-Base interactions energy: -351.709 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.151 local terms energy: -191.708230 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -605.180216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.180216 (E_RNA) where: Base-Base interactions energy: -380.037 where: short stacking energy: -191.649 Base-Backbone interact. energy: -0.731 local terms energy: -224.412095 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -56.313 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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -350.544032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.544032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.544032 (E_RNA) where: Base-Base interactions energy: -204.581 where: short stacking energy: -107.279 Base-Backbone interact. energy: -1.198 local terms energy: -144.765471 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -306.248367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.248367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.248367 (E_RNA) where: Base-Base interactions energy: -156.052 where: short stacking energy: -93.463 Base-Backbone interact. energy: 2.293 local terms energy: -152.489021 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -283.166978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.166978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.166978 (E_RNA) where: Base-Base interactions energy: -129.485 where: short stacking energy: -79.328 Base-Backbone interact. energy: 3.675 local terms energy: -157.356714 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -778.985371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.985371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.985371 (E_RNA) where: Base-Base interactions energy: -510.400 where: short stacking energy: -229.194 Base-Backbone interact. energy: -0.401 local terms energy: -268.185065 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -731.424136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.424136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.424136 (E_RNA) where: Base-Base interactions energy: -491.289 where: short stacking energy: -226.338 Base-Backbone interact. energy: -0.706 local terms energy: -239.429158 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -61.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -688.755535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.755535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.755535 (E_RNA) where: Base-Base interactions energy: -479.498 where: short stacking energy: -207.865 Base-Backbone interact. energy: -0.675 local terms energy: -208.582271 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -616.765746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.765746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.765746 (E_RNA) where: Base-Base interactions energy: -379.471 where: short stacking energy: -190.891 Base-Backbone interact. energy: -1.024 local terms energy: -236.270992 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -627.096402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.096402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.096402 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -170.164 Base-Backbone interact. energy: 0.155 local terms energy: -218.259798 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -550.453668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.453668 (E_RNA) where: Base-Base interactions energy: -357.454 where: short stacking energy: -149.447 Base-Backbone interact. energy: -1.980 local terms energy: -191.020344 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -592.647756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.647756 (E_RNA) where: Base-Base interactions energy: -404.941 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.903 local terms energy: -186.804187 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -329.774836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.774836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.774836 (E_RNA) where: Base-Base interactions energy: -183.785 where: short stacking energy: -93.886 Base-Backbone interact. energy: 0.671 local terms energy: -146.660543 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -325.833612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.833612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.833612 (E_RNA) where: Base-Base interactions energy: -175.383 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.145 local terms energy: -150.305529 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: 0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -268.072260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.072260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.072260 (E_RNA) where: Base-Base interactions energy: -122.762 where: short stacking energy: -70.677 Base-Backbone interact. energy: 2.058 local terms energy: -147.369065 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -4.008 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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -787.965794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.965794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.965794 (E_RNA) where: Base-Base interactions energy: -526.740 where: short stacking energy: -252.611 Base-Backbone interact. energy: -1.155 local terms energy: -260.071191 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -758.411355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.411355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.411355 (E_RNA) where: Base-Base interactions energy: -523.084 where: short stacking energy: -206.893 Base-Backbone interact. energy: 2.787 local terms energy: -238.114188 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -715.309187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.309187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.309187 (E_RNA) where: Base-Base interactions energy: -476.568 where: short stacking energy: -206.838 Base-Backbone interact. energy: -1.357 local terms energy: -237.384693 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -52.224 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -639.834802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.834802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.834802 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -187.672 Base-Backbone interact. energy: -0.927 local terms energy: -201.434295 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -605.909839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.909839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.909839 (E_RNA) where: Base-Base interactions energy: -372.981 where: short stacking energy: -183.091 Base-Backbone interact. energy: -0.104 local terms energy: -232.824211 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -52.996 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -610.751853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751853 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -171.599 Base-Backbone interact. energy: -1.183 local terms energy: -212.913060 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -49.060 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: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -543.178285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.178285 (E_RNA) where: Base-Base interactions energy: -353.033 where: short stacking energy: -169.624 Base-Backbone interact. energy: 0.438 local terms energy: -190.583460 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -326.045589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.045589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.045589 (E_RNA) where: Base-Base interactions energy: -172.120 where: short stacking energy: -99.259 Base-Backbone interact. energy: -1.167 local terms energy: -152.759435 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -33.403 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -319.617445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.617445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.617445 (E_RNA) where: Base-Base interactions energy: -164.924 where: short stacking energy: -87.715 Base-Backbone interact. energy: -1.095 local terms energy: -153.598278 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: 1.326 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -252.283207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.283207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.283207 (E_RNA) where: Base-Base interactions energy: -118.849 where: short stacking energy: -82.298 Base-Backbone interact. energy: -0.715 local terms energy: -132.719811 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -16.729 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -781.140384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.140384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.140384 (E_RNA) where: Base-Base interactions energy: -530.744 where: short stacking energy: -234.392 Base-Backbone interact. energy: -0.740 local terms energy: -249.656204 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -750.867528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.867528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.867528 (E_RNA) where: Base-Base interactions energy: -518.350 where: short stacking energy: -222.472 Base-Backbone interact. energy: 1.640 local terms energy: -234.157331 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -732.411046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.411046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.411046 (E_RNA) where: Base-Base interactions energy: -498.359 where: short stacking energy: -228.760 Base-Backbone interact. energy: -0.542 local terms energy: -233.510378 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -60.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -632.363590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.363590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.363590 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -183.891 Base-Backbone interact. energy: -1.684 local terms energy: -217.194883 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -39.159 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -620.190200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.190200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.190200 (E_RNA) where: Base-Base interactions energy: -401.428 where: short stacking energy: -184.415 Base-Backbone interact. energy: 0.008 local terms energy: -218.769902 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -561.382308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.382308 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.178 local terms energy: -206.448814 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -42.871 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: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -530.164931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164931 (E_RNA) where: Base-Base interactions energy: -350.152 where: short stacking energy: -170.480 Base-Backbone interact. energy: -1.225 local terms energy: -178.787700 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -303.264814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.264814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.264814 (E_RNA) where: Base-Base interactions energy: -156.358 where: short stacking energy: -96.185 Base-Backbone interact. energy: 2.117 local terms energy: -149.023793 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -319.738430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.738430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.738430 (E_RNA) where: Base-Base interactions energy: -178.997 where: short stacking energy: -96.871 Base-Backbone interact. energy: -0.609 local terms energy: -140.132842 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -6.813 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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -209.929589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.929589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.929589 (E_RNA) where: Base-Base interactions energy: -73.349 where: short stacking energy: -54.417 Base-Backbone interact. energy: 1.090 local terms energy: -137.671041 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: 9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -789.953326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.953326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.953326 (E_RNA) where: Base-Base interactions energy: -528.398 where: short stacking energy: -254.006 Base-Backbone interact. energy: -0.935 local terms energy: -260.620735 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -72.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -751.750540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.750540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.750540 (E_RNA) where: Base-Base interactions energy: -519.459 where: short stacking energy: -210.308 Base-Backbone interact. energy: -0.215 local terms energy: -232.076643 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -54.205 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -716.503956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.503956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.503956 (E_RNA) where: Base-Base interactions energy: -499.692 where: short stacking energy: -220.342 Base-Backbone interact. energy: 0.500 local terms energy: -217.311376 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -676.108033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.108033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.108033 (E_RNA) where: Base-Base interactions energy: -464.772 where: short stacking energy: -201.846 Base-Backbone interact. energy: 2.491 local terms energy: -213.826869 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -614.279830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.279830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.279830 (E_RNA) where: Base-Base interactions energy: -405.647 where: short stacking energy: -184.089 Base-Backbone interact. energy: 1.516 local terms energy: -210.148755 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -43.368 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -550.939585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939585 (E_RNA) where: Base-Base interactions energy: -355.671 where: short stacking energy: -189.933 Base-Backbone interact. energy: -0.405 local terms energy: -194.863972 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -562.279188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.279188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.279188 (E_RNA) where: Base-Base interactions energy: -374.072 where: short stacking energy: -183.484 Base-Backbone interact. energy: 1.755 local terms energy: -189.961510 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.127 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -346.173009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.173009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.173009 (E_RNA) where: Base-Base interactions energy: -188.122 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.021 local terms energy: -158.030068 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -15.596 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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -280.506815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.506815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.506815 (E_RNA) where: Base-Base interactions energy: -128.723 where: short stacking energy: -72.902 Base-Backbone interact. energy: -1.145 local terms energy: -150.638366 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -234.097897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.097897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.097897 (E_RNA) where: Base-Base interactions energy: -118.045 where: short stacking energy: -64.910 Base-Backbone interact. energy: -0.486 local terms energy: -115.566850 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: 5.552 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: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -782.610207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.610207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.610207 (E_RNA) where: Base-Base interactions energy: -525.701 where: short stacking energy: -246.958 Base-Backbone interact. energy: -1.049 local terms energy: -255.860193 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -760.436466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.436466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.436466 (E_RNA) where: Base-Base interactions energy: -525.729 where: short stacking energy: -212.614 Base-Backbone interact. energy: -1.092 local terms energy: -233.615926 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -681.446992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.446992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.446992 (E_RNA) where: Base-Base interactions energy: -445.956 where: short stacking energy: -197.033 Base-Backbone interact. energy: -0.156 local terms energy: -235.334687 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -697.497600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.497600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.497600 (E_RNA) where: Base-Base interactions energy: -476.862 where: short stacking energy: -224.215 Base-Backbone interact. energy: -1.099 local terms energy: -219.537238 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -655.676170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.676170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.676170 (E_RNA) where: Base-Base interactions energy: -449.561 where: short stacking energy: -202.268 Base-Backbone interact. energy: -0.750 local terms energy: -205.364338 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -536.409448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.409448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409448 (E_RNA) where: Base-Base interactions energy: -343.301 where: short stacking energy: -173.677 Base-Backbone interact. energy: -1.019 local terms energy: -192.089499 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -566.829867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.829867 (E_RNA) where: Base-Base interactions energy: -372.587 where: short stacking energy: -171.191 Base-Backbone interact. energy: 0.196 local terms energy: -194.438699 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -26.352 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -402.103432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.103432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.103432 (E_RNA) where: Base-Base interactions energy: -246.801 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.067 local terms energy: -155.234876 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -20.228 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: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -278.764418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.764418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.764418 (E_RNA) where: Base-Base interactions energy: -136.516 where: short stacking energy: -77.709 Base-Backbone interact. energy: 0.294 local terms energy: -142.542899 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -3.360 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -207.206249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.206249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.206249 (E_RNA) where: Base-Base interactions energy: -77.685 where: short stacking energy: -75.432 Base-Backbone interact. energy: 0.847 local terms energy: -130.367797 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -775.719908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.719908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.719908 (E_RNA) where: Base-Base interactions energy: -518.879 where: short stacking energy: -243.604 Base-Backbone interact. energy: -0.359 local terms energy: -256.482141 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -72.131 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -755.847793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.847793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.847793 (E_RNA) where: Base-Base interactions energy: -510.457 where: short stacking energy: -214.440 Base-Backbone interact. energy: -2.404 local terms energy: -242.986372 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -57.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -710.093794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.093794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.093794 (E_RNA) where: Base-Base interactions energy: -477.526 where: short stacking energy: -223.798 Base-Backbone interact. energy: 3.214 local terms energy: -235.781792 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -59.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -688.958208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.958208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.958208 (E_RNA) where: Base-Base interactions energy: -470.503 where: short stacking energy: -197.513 Base-Backbone interact. energy: 0.489 local terms energy: -218.944080 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -661.923437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.923437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.923437 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -197.810 Base-Backbone interact. energy: -1.104 local terms energy: -216.677399 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -564.565216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.565216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.565216 (E_RNA) where: Base-Base interactions energy: -370.957 where: short stacking energy: -178.493 Base-Backbone interact. energy: -1.241 local terms energy: -192.367548 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -519.378687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.378687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.378687 (E_RNA) where: Base-Base interactions energy: -334.978 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.622 local terms energy: -183.778150 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -39.042 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -400.032457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.032457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.032457 (E_RNA) where: Base-Base interactions energy: -221.344 where: short stacking energy: -109.300 Base-Backbone interact. energy: -1.648 local terms energy: -177.040222 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -17.856 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -209.559439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.559439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.559439 (E_RNA) where: Base-Base interactions energy: -76.419 where: short stacking energy: -62.506 Base-Backbone interact. energy: -0.376 local terms energy: -132.764062 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: 10.104 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -257.360162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.360162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.360162 (E_RNA) where: Base-Base interactions energy: -106.719 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.994 local terms energy: -149.647351 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -777.227290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.227290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.227290 (E_RNA) where: Base-Base interactions energy: -540.190 where: short stacking energy: -246.905 Base-Backbone interact. energy: 0.936 local terms energy: -237.973482 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -62.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -782.590464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.590464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.590464 (E_RNA) where: Base-Base interactions energy: -516.786 where: short stacking energy: -238.527 Base-Backbone interact. energy: 0.493 local terms energy: -266.297064 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -71.223 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -723.761852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.761852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.761852 (E_RNA) where: Base-Base interactions energy: -479.206 where: short stacking energy: -202.188 Base-Backbone interact. energy: -0.554 local terms energy: -244.002237 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -58.796 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -675.789121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.789121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.789121 (E_RNA) where: Base-Base interactions energy: -446.247 where: short stacking energy: -198.050 Base-Backbone interact. energy: -1.246 local terms energy: -228.295595 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -48.995 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -651.948980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.948980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.948980 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -186.879 Base-Backbone interact. energy: 1.327 local terms energy: -230.990397 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -48.859 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -586.416722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.416722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416722 (E_RNA) where: Base-Base interactions energy: -384.940 where: short stacking energy: -177.652 Base-Backbone interact. energy: -0.897 local terms energy: -200.580202 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -42.271 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -514.321392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.321392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.321392 (E_RNA) where: Base-Base interactions energy: -316.440 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.987 local terms energy: -196.894537 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -408.100563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.100563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.100563 (E_RNA) where: Base-Base interactions energy: -251.522 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.057 local terms energy: -156.522005 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -218.604457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.604457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.604457 (E_RNA) where: Base-Base interactions energy: -99.224 where: short stacking energy: -67.209 Base-Backbone interact. energy: -1.879 local terms energy: -117.500890 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -2.429 tors. eta vs tors. theta energy: 0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -207.311055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.311055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.311055 (E_RNA) where: Base-Base interactions energy: -55.120 where: short stacking energy: -47.194 Base-Backbone interact. energy: 1.244 local terms energy: -153.434618 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -4.935 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -770.098646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.098646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.098646 (E_RNA) where: Base-Base interactions energy: -540.244 where: short stacking energy: -222.455 Base-Backbone interact. energy: -2.239 local terms energy: -227.615236 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -746.264778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.264778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.264778 (E_RNA) where: Base-Base interactions energy: -508.307 where: short stacking energy: -216.230 Base-Backbone interact. energy: 0.920 local terms energy: -238.878061 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -53.932 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -725.662865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.662865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.662865 (E_RNA) where: Base-Base interactions energy: -492.966 where: short stacking energy: -230.857 Base-Backbone interact. energy: -0.577 local terms energy: -232.120320 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -67.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -671.792133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.792133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.792133 (E_RNA) where: Base-Base interactions energy: -436.438 where: short stacking energy: -207.365 Base-Backbone interact. energy: -0.513 local terms energy: -234.841233 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -681.692724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.692724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.692724 (E_RNA) where: Base-Base interactions energy: -464.195 where: short stacking energy: -189.147 Base-Backbone interact. energy: -0.433 local terms energy: -217.064708 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -48.677 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -578.310837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.310837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310837 (E_RNA) where: Base-Base interactions energy: -376.235 where: short stacking energy: -164.673 Base-Backbone interact. energy: 0.373 local terms energy: -202.448558 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -533.755194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755194 (E_RNA) where: Base-Base interactions energy: -340.099 where: short stacking energy: -168.702 Base-Backbone interact. energy: -1.690 local terms energy: -191.965812 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -33.289 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -375.358171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.358171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.358171 (E_RNA) where: Base-Base interactions energy: -206.096 where: short stacking energy: -115.181 Base-Backbone interact. energy: -1.572 local terms energy: -167.689598 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -24.797 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: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -228.677146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.677146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.677146 (E_RNA) where: Base-Base interactions energy: -93.853 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.679 local terms energy: -134.145744 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: 7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -194.048448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.048448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.048448 (E_RNA) where: Base-Base interactions energy: -57.745 where: short stacking energy: -53.473 Base-Backbone interact. energy: 0.613 local terms energy: -136.915701 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: 9.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -773.840126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.840126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.840126 (E_RNA) where: Base-Base interactions energy: -533.762 where: short stacking energy: -224.570 Base-Backbone interact. energy: -2.078 local terms energy: -238.000084 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -761.664870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.664870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.664870 (E_RNA) where: Base-Base interactions energy: -536.152 where: short stacking energy: -221.894 Base-Backbone interact. energy: -1.637 local terms energy: -223.876095 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -715.941094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.941094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.941094 (E_RNA) where: Base-Base interactions energy: -482.280 where: short stacking energy: -230.509 Base-Backbone interact. energy: -0.404 local terms energy: -233.257953 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -65.448 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -669.007817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.007817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.007817 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -208.328 Base-Backbone interact. energy: -0.622 local terms energy: -236.241118 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -662.369278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.369278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.369278 (E_RNA) where: Base-Base interactions energy: -454.609 where: short stacking energy: -190.355 Base-Backbone interact. energy: -0.940 local terms energy: -206.820042 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -41.826 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -614.206660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.206660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.206660 (E_RNA) where: Base-Base interactions energy: -400.848 where: short stacking energy: -177.852 Base-Backbone interact. energy: -0.788 local terms energy: -212.571200 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -43.551 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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -560.206781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206781 (E_RNA) where: Base-Base interactions energy: -355.476 where: short stacking energy: -168.645 Base-Backbone interact. energy: -1.410 local terms energy: -203.320439 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -354.755960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.755960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.755960 (E_RNA) where: Base-Base interactions energy: -202.466 where: short stacking energy: -107.839 Base-Backbone interact. energy: -1.472 local terms energy: -150.818696 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -11.704 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -225.104562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.104562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.104562 (E_RNA) where: Base-Base interactions energy: -85.813 where: short stacking energy: -86.145 Base-Backbone interact. energy: 2.393 local terms energy: -141.684910 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -210.855440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.855440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.855440 (E_RNA) where: Base-Base interactions energy: -75.559 where: short stacking energy: -65.297 Base-Backbone interact. energy: 6.179 local terms energy: -141.475328 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: 0.494 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: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -786.413013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.413013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.413013 (E_RNA) where: Base-Base interactions energy: -546.575 where: short stacking energy: -220.857 Base-Backbone interact. energy: -1.583 local terms energy: -238.255009 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -749.141323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.141323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.141323 (E_RNA) where: Base-Base interactions energy: -514.361 where: short stacking energy: -223.040 Base-Backbone interact. energy: -1.692 local terms energy: -233.088059 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -59.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -741.957140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.957140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.957140 (E_RNA) where: Base-Base interactions energy: -482.707 where: short stacking energy: -231.449 Base-Backbone interact. energy: -1.689 local terms energy: -257.560816 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -65.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -718.239138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.239138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.239138 (E_RNA) where: Base-Base interactions energy: -475.007 where: short stacking energy: -204.426 Base-Backbone interact. energy: -0.159 local terms energy: -243.073167 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -639.098516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.098516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.098516 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -174.880 Base-Backbone interact. energy: -0.642 local terms energy: -205.436395 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -42.265 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -607.196405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.196405 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -195.915 Base-Backbone interact. energy: -2.185 local terms energy: -207.073154 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -33.776 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -544.758284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.758284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758284 (E_RNA) where: Base-Base interactions energy: -352.582 where: short stacking energy: -160.228 Base-Backbone interact. energy: 3.214 local terms energy: -195.390188 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -43.449 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: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -342.134869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.134869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.134869 (E_RNA) where: Base-Base interactions energy: -177.808 where: short stacking energy: -96.190 Base-Backbone interact. energy: -0.137 local terms energy: -164.189335 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -17.232 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: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -236.750872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.750872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.750872 (E_RNA) where: Base-Base interactions energy: -89.798 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.649 local terms energy: -146.303566 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -23.859 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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -208.773595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.773595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.773595 (E_RNA) where: Base-Base interactions energy: -66.397 where: short stacking energy: -59.850 Base-Backbone interact. energy: -2.071 local terms energy: -140.306046 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -14.158 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: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -765.391603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.391603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.391603 (E_RNA) where: Base-Base interactions energy: -523.165 where: short stacking energy: -219.621 Base-Backbone interact. energy: -0.660 local terms energy: -241.566132 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -730.380020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.380020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.380020 (E_RNA) where: Base-Base interactions energy: -498.907 where: short stacking energy: -218.517 Base-Backbone interact. energy: -0.493 local terms energy: -230.979511 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -59.363 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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -750.722583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.722583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.722583 (E_RNA) where: Base-Base interactions energy: -507.248 where: short stacking energy: -232.817 Base-Backbone interact. energy: -0.393 local terms energy: -243.081155 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -38.512 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -692.250201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.250201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.250201 (E_RNA) where: Base-Base interactions energy: -458.524 where: short stacking energy: -188.472 Base-Backbone interact. energy: -3.070 local terms energy: -230.656155 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -640.356720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.356720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.356720 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -163.289 Base-Backbone interact. energy: -1.126 local terms energy: -215.877436 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -636.919123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.919123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.919123 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -205.797 Base-Backbone interact. energy: -1.607 local terms energy: -205.110214 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -49.944 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -548.557532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.557532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.557532 (E_RNA) where: Base-Base interactions energy: -357.373 where: short stacking energy: -164.193 Base-Backbone interact. energy: 2.380 local terms energy: -193.564548 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -38.475 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -354.397946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.397946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.397946 (E_RNA) where: Base-Base interactions energy: -199.666 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.696 local terms energy: -154.035789 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -214.116948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.116948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.116948 (E_RNA) where: Base-Base interactions energy: -68.136 where: short stacking energy: -57.107 Base-Backbone interact. energy: -0.829 local terms energy: -145.151862 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -209.619178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.619178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.619178 (E_RNA) where: Base-Base interactions energy: -72.845 where: short stacking energy: -67.861 Base-Backbone interact. energy: 0.283 local terms energy: -137.057302 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -776.981046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.981046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.981046 (E_RNA) where: Base-Base interactions energy: -530.322 where: short stacking energy: -220.229 Base-Backbone interact. energy: -2.421 local terms energy: -244.237351 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -741.246302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.246302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.246302 (E_RNA) where: Base-Base interactions energy: -490.528 where: short stacking energy: -223.190 Base-Backbone interact. energy: -0.780 local terms energy: -249.938085 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -60.705 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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -720.648822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.648822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.648822 (E_RNA) where: Base-Base interactions energy: -502.869 where: short stacking energy: -223.543 Base-Backbone interact. energy: -1.039 local terms energy: -216.741333 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -57.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -726.275777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.275777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.275777 (E_RNA) where: Base-Base interactions energy: -476.259 where: short stacking energy: -218.830 Base-Backbone interact. energy: -0.415 local terms energy: -249.601890 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -63.460 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -660.800090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.800090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.800090 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -186.274 Base-Backbone interact. energy: -0.049 local terms energy: -213.501152 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -652.057286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.057286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.057286 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -195.493 Base-Backbone interact. energy: -0.584 local terms energy: -224.547041 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -32.447 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: 63 Temperature: 1.200000 Total energy: -550.982834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982834 (E_RNA) where: Base-Base interactions energy: -361.911 where: short stacking energy: -181.307 Base-Backbone interact. energy: -1.608 local terms energy: -187.463756 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -45.932 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -397.621625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.621625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.621625 (E_RNA) where: Base-Base interactions energy: -231.051 where: short stacking energy: -120.719 Base-Backbone interact. energy: 0.927 local terms energy: -167.497691 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -16.567 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: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -222.823035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.823035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.823035 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -59.903 Base-Backbone interact. energy: 1.223 local terms energy: -152.647419 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -8.284 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -204.137300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.137300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.137300 (E_RNA) where: Base-Base interactions energy: -73.574 where: short stacking energy: -69.393 Base-Backbone interact. energy: 0.245 local terms energy: -130.807679 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: 5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -753.952006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.952006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.952006 (E_RNA) where: Base-Base interactions energy: -513.607 where: short stacking energy: -236.851 Base-Backbone interact. energy: -1.946 local terms energy: -238.399103 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -770.295242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.295242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.295242 (E_RNA) where: Base-Base interactions energy: -527.856 where: short stacking energy: -219.582 Base-Backbone interact. energy: -1.976 local terms energy: -240.462909 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -56.822 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -705.556572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.556572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.556572 (E_RNA) where: Base-Base interactions energy: -472.796 where: short stacking energy: -206.852 Base-Backbone interact. energy: -1.560 local terms energy: -231.200950 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -58.864 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -701.501460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.501460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.501460 (E_RNA) where: Base-Base interactions energy: -471.039 where: short stacking energy: -204.592 Base-Backbone interact. energy: -2.122 local terms energy: -228.340549 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -620.886039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.886039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.886039 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -178.839 Base-Backbone interact. energy: -1.305 local terms energy: -203.198191 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -646.931750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.931750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.931750 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -181.609 Base-Backbone interact. energy: -1.816 local terms energy: -207.393099 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -546.244468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.244468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.244468 (E_RNA) where: Base-Base interactions energy: -343.570 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.525 local terms energy: -202.149347 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -409.872268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.872268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.872268 (E_RNA) where: Base-Base interactions energy: -215.301 where: short stacking energy: -124.546 Base-Backbone interact. energy: -1.550 local terms energy: -193.021759 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -30.141 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: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -223.570928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.570928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.570928 (E_RNA) where: Base-Base interactions energy: -70.751 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.382 local terms energy: -152.438074 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -217.813326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.813326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.813326 (E_RNA) where: Base-Base interactions energy: -78.854 where: short stacking energy: -67.755 Base-Backbone interact. energy: -0.581 local terms energy: -138.378385 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -777.684880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.684880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.684880 (E_RNA) where: Base-Base interactions energy: -522.499 where: short stacking energy: -264.375 Base-Backbone interact. energy: -0.022 local terms energy: -255.163962 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -33.638 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -775.166788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.166788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.166788 (E_RNA) where: Base-Base interactions energy: -532.210 where: short stacking energy: -221.645 Base-Backbone interact. energy: -0.887 local terms energy: -242.069455 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -714.142122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.142122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.142122 (E_RNA) where: Base-Base interactions energy: -484.151 where: short stacking energy: -218.088 Base-Backbone interact. energy: 0.627 local terms energy: -230.617473 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -722.335210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.335210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.335210 (E_RNA) where: Base-Base interactions energy: -488.795 where: short stacking energy: -218.990 Base-Backbone interact. energy: -0.827 local terms energy: -232.713325 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -58.049 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: 65 Temperature: 1.100000 Total energy: -619.887730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.887730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.887730 (E_RNA) where: Base-Base interactions energy: -398.155 where: short stacking energy: -178.271 Base-Backbone interact. energy: 0.781 local terms energy: -222.513667 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -43.916 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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -650.002221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.002221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.002221 (E_RNA) where: Base-Base interactions energy: -450.411 where: short stacking energy: -187.405 Base-Backbone interact. energy: -0.932 local terms energy: -198.659903 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -39.384 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -530.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.074287 (E_RNA) where: Base-Base interactions energy: -320.779 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.421 local terms energy: -208.874508 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -401.032210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.032210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.032210 (E_RNA) where: Base-Base interactions energy: -228.306 where: short stacking energy: -109.014 Base-Backbone interact. energy: -0.349 local terms energy: -172.377175 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -16.058 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -223.720826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.720826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.720826 (E_RNA) where: Base-Base interactions energy: -79.215 where: short stacking energy: -73.242 Base-Backbone interact. energy: 1.524 local terms energy: -146.029362 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -217.239387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.239387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.239387 (E_RNA) where: Base-Base interactions energy: -64.880 where: short stacking energy: -47.263 Base-Backbone interact. energy: -0.210 local terms energy: -152.149366 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: 2.712 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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -788.830146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.830146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.830146 (E_RNA) where: Base-Base interactions energy: -518.609 where: short stacking energy: -251.327 Base-Backbone interact. energy: -0.153 local terms energy: -270.068884 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -779.397240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.397240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.397240 (E_RNA) where: Base-Base interactions energy: -532.998 where: short stacking energy: -227.318 Base-Backbone interact. energy: -1.484 local terms energy: -244.914814 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -689.666755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.666755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.666755 (E_RNA) where: Base-Base interactions energy: -470.662 where: short stacking energy: -226.799 Base-Backbone interact. energy: -1.736 local terms energy: -217.268598 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -62.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -721.312581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.312581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.312581 (E_RNA) where: Base-Base interactions energy: -501.175 where: short stacking energy: -198.735 Base-Backbone interact. energy: 1.756 local terms energy: -221.893497 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -55.147 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -668.409237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.409237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.409237 (E_RNA) where: Base-Base interactions energy: -471.846 where: short stacking energy: -198.480 Base-Backbone interact. energy: -1.389 local terms energy: -195.174088 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -597.897150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.897150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897150 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -186.642 Base-Backbone interact. energy: -0.867 local terms energy: -196.200437 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -554.235447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.235447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.235447 (E_RNA) where: Base-Base interactions energy: -357.876 where: short stacking energy: -157.731 Base-Backbone interact. energy: -1.682 local terms energy: -194.676974 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -371.254047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.254047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.254047 (E_RNA) where: Base-Base interactions energy: -198.435 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.687 local terms energy: -172.131792 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -243.708544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.708544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.708544 (E_RNA) where: Base-Base interactions energy: -108.953 where: short stacking energy: -72.657 Base-Backbone interact. energy: 2.944 local terms energy: -137.699619 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -1.688 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -223.782948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.782948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.782948 (E_RNA) where: Base-Base interactions energy: -85.813 where: short stacking energy: -73.303 Base-Backbone interact. energy: 0.328 local terms energy: -138.298747 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: 13.781 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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -762.100510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.100510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.100510 (E_RNA) where: Base-Base interactions energy: -502.116 where: short stacking energy: -231.731 Base-Backbone interact. energy: -1.180 local terms energy: -258.804091 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -774.769417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.769417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.769417 (E_RNA) where: Base-Base interactions energy: -527.308 where: short stacking energy: -222.189 Base-Backbone interact. energy: -1.198 local terms energy: -246.263921 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -32.188 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -717.053314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.053314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.053314 (E_RNA) where: Base-Base interactions energy: -496.352 where: short stacking energy: -229.570 Base-Backbone interact. energy: 1.038 local terms energy: -221.739296 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -60.034 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -716.453105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.453105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.453105 (E_RNA) where: Base-Base interactions energy: -495.036 where: short stacking energy: -202.112 Base-Backbone interact. energy: 0.147 local terms energy: -221.563899 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -662.707527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.707527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.707527 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -192.666 Base-Backbone interact. energy: -0.788 local terms energy: -216.651568 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -621.165918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.165918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.165918 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -192.671 Base-Backbone interact. energy: -2.051 local terms energy: -218.730698 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -524.254121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.254121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.254121 (E_RNA) where: Base-Base interactions energy: -328.645 where: short stacking energy: -152.981 Base-Backbone interact. energy: 0.410 local terms energy: -196.019417 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -368.832763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.832763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.832763 (E_RNA) where: Base-Base interactions energy: -194.488 where: short stacking energy: -100.985 Base-Backbone interact. energy: -0.617 local terms energy: -173.727683 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -18.884 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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -285.230415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.230415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.230415 (E_RNA) where: Base-Base interactions energy: -152.748 where: short stacking energy: -89.930 Base-Backbone interact. energy: -1.085 local terms energy: -131.397658 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -19.134 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: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -205.057770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.057770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.057770 (E_RNA) where: Base-Base interactions energy: -81.970 where: short stacking energy: -57.857 Base-Backbone interact. energy: -1.107 local terms energy: -121.980309 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: 5.377 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: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -805.081717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.081717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.081717 (E_RNA) where: Base-Base interactions energy: -552.496 where: short stacking energy: -236.155 Base-Backbone interact. energy: -1.155 local terms energy: -251.430627 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -756.795783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.795783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.795783 (E_RNA) where: Base-Base interactions energy: -497.484 where: short stacking energy: -234.015 Base-Backbone interact. energy: 0.726 local terms energy: -260.037284 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -68.974 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -751.088338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.088338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.088338 (E_RNA) where: Base-Base interactions energy: -509.785 where: short stacking energy: -212.332 Base-Backbone interact. energy: -1.702 local terms energy: -239.601410 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -691.536307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.536307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.536307 (E_RNA) where: Base-Base interactions energy: -471.295 where: short stacking energy: -208.658 Base-Backbone interact. energy: -2.648 local terms energy: -217.593412 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -729.294839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.294839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.294839 (E_RNA) where: Base-Base interactions energy: -511.040 where: short stacking energy: -210.405 Base-Backbone interact. energy: -0.675 local terms energy: -217.579543 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -593.357884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357884 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -189.627 Base-Backbone interact. energy: 1.749 local terms energy: -189.734978 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -577.713217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713217 (E_RNA) where: Base-Base interactions energy: -367.541 where: short stacking energy: -176.844 Base-Backbone interact. energy: -0.213 local terms energy: -209.958865 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -42.663 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -396.932905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.932905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.932905 (E_RNA) where: Base-Base interactions energy: -232.046 where: short stacking energy: -134.588 Base-Backbone interact. energy: 1.190 local terms energy: -166.076932 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -316.017591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.017591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.017591 (E_RNA) where: Base-Base interactions energy: -176.520 where: short stacking energy: -90.675 Base-Backbone interact. energy: 1.099 local terms energy: -140.596575 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -240.202969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.202969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.202969 (E_RNA) where: Base-Base interactions energy: -95.351 where: short stacking energy: -72.866 Base-Backbone interact. energy: 0.741 local terms energy: -145.593325 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -4.607 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -806.426481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.426481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.426481 (E_RNA) where: Base-Base interactions energy: -559.656 where: short stacking energy: -233.417 Base-Backbone interact. energy: -1.047 local terms energy: -245.723134 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -744.259770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.259770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.259770 (E_RNA) where: Base-Base interactions energy: -497.885 where: short stacking energy: -208.099 Base-Backbone interact. energy: -0.850 local terms energy: -245.524618 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -766.948650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.948650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.948650 (E_RNA) where: Base-Base interactions energy: -528.773 where: short stacking energy: -222.080 Base-Backbone interact. energy: -1.957 local terms energy: -236.218743 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -63.961 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: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -698.145778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.145778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.145778 (E_RNA) where: Base-Base interactions energy: -458.240 where: short stacking energy: -206.329 Base-Backbone interact. energy: -0.905 local terms energy: -239.000405 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -695.023455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.023455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.023455 (E_RNA) where: Base-Base interactions energy: -491.626 where: short stacking energy: -196.525 Base-Backbone interact. energy: -0.917 local terms energy: -202.480052 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -594.257974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257974 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -176.257 Base-Backbone interact. energy: -0.776 local terms energy: -197.419276 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -44.565 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -547.901745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901745 (E_RNA) where: Base-Base interactions energy: -336.359 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.535 local terms energy: -211.008029 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -43.522 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -384.358437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.358437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.358437 (E_RNA) where: Base-Base interactions energy: -208.326 where: short stacking energy: -108.879 Base-Backbone interact. energy: -0.746 local terms energy: -175.287359 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -15.919 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: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -319.381210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.381210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.381210 (E_RNA) where: Base-Base interactions energy: -178.381 where: short stacking energy: -73.545 Base-Backbone interact. energy: -1.872 local terms energy: -139.128081 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -233.365808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.365808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.365808 (E_RNA) where: Base-Base interactions energy: -103.181 where: short stacking energy: -64.055 Base-Backbone interact. energy: -0.542 local terms energy: -129.643526 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: 10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -795.856363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.856363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.856363 (E_RNA) where: Base-Base interactions energy: -545.451 where: short stacking energy: -215.265 Base-Backbone interact. energy: 0.270 local terms energy: -250.674966 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -780.115053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.115053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.115053 (E_RNA) where: Base-Base interactions energy: -527.829 where: short stacking energy: -232.279 Base-Backbone interact. energy: -0.864 local terms energy: -251.422349 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -707.543295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.543295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.543295 (E_RNA) where: Base-Base interactions energy: -482.880 where: short stacking energy: -209.174 Base-Backbone interact. energy: -1.490 local terms energy: -223.172804 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -48.250 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -710.655288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.655288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.655288 (E_RNA) where: Base-Base interactions energy: -480.052 where: short stacking energy: -218.192 Base-Backbone interact. energy: -1.433 local terms energy: -229.170363 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -65.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -693.357191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.357191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.357191 (E_RNA) where: Base-Base interactions energy: -489.810 where: short stacking energy: -202.043 Base-Backbone interact. energy: -0.079 local terms energy: -203.468669 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -40.954 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -583.297564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297564 (E_RNA) where: Base-Base interactions energy: -368.481 where: short stacking energy: -169.625 Base-Backbone interact. energy: -1.097 local terms energy: -213.719169 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -519.039246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.039246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.039246 (E_RNA) where: Base-Base interactions energy: -313.943 where: short stacking energy: -146.389 Base-Backbone interact. energy: -1.681 local terms energy: -203.415080 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -361.569344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.569344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.569344 (E_RNA) where: Base-Base interactions energy: -193.327 where: short stacking energy: -91.110 Base-Backbone interact. energy: -1.573 local terms energy: -166.669961 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -309.721275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.721275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.721275 (E_RNA) where: Base-Base interactions energy: -163.162 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.697 local terms energy: -145.862200 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -13.958 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: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -220.094366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.094366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.094366 (E_RNA) where: Base-Base interactions energy: -77.674 where: short stacking energy: -54.691 Base-Backbone interact. energy: -1.041 local terms energy: -141.378514 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -808.134659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.134659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.134659 (E_RNA) where: Base-Base interactions energy: -565.442 where: short stacking energy: -244.598 Base-Backbone interact. energy: -1.477 local terms energy: -241.216027 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -756.840388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.840388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.840388 (E_RNA) where: Base-Base interactions energy: -516.028 where: short stacking energy: -223.530 Base-Backbone interact. energy: 0.585 local terms energy: -241.397399 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -39.400 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: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -740.964842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.964842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.964842 (E_RNA) where: Base-Base interactions energy: -501.689 where: short stacking energy: -219.968 Base-Backbone interact. energy: 0.387 local terms energy: -239.663312 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -55.342 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: 71 Temperature: 1.050000 Total energy: -748.674677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.674677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.674677 (E_RNA) where: Base-Base interactions energy: -517.418 where: short stacking energy: -212.662 Base-Backbone interact. energy: 0.693 local terms energy: -231.949495 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -56.389 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -682.253878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.253878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.253878 (E_RNA) where: Base-Base interactions energy: -477.554 where: short stacking energy: -183.505 Base-Backbone interact. energy: 0.068 local terms energy: -204.767937 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -526.948142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.948142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.948142 (E_RNA) where: Base-Base interactions energy: -337.905 where: short stacking energy: -144.178 Base-Backbone interact. energy: 1.695 local terms energy: -190.737920 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -34.900 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: 71 Temperature: 1.200000 Total energy: -524.963845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.963845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.963845 (E_RNA) where: Base-Base interactions energy: -344.515 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.156 local terms energy: -180.292599 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -355.289180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.289180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.289180 (E_RNA) where: Base-Base interactions energy: -203.587 where: short stacking energy: -109.799 Base-Backbone interact. energy: 0.593 local terms energy: -152.295690 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -18.343 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -308.668366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.668366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.668366 (E_RNA) where: Base-Base interactions energy: -150.288 where: short stacking energy: -95.038 Base-Backbone interact. energy: 3.558 local terms energy: -161.937804 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -20.940 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -214.598605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.598605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.598605 (E_RNA) where: Base-Base interactions energy: -73.100 where: short stacking energy: -55.244 Base-Backbone interact. energy: -1.086 local terms energy: -140.412423 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: 2.868 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: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -800.024522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.024522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.024522 (E_RNA) where: Base-Base interactions energy: -555.589 where: short stacking energy: -232.125 Base-Backbone interact. energy: 0.065 local terms energy: -244.499652 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -67.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -748.813403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.813403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.813403 (E_RNA) where: Base-Base interactions energy: -509.900 where: short stacking energy: -215.670 Base-Backbone interact. energy: -1.059 local terms energy: -237.854831 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -59.596 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -753.888539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.888539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.888539 (E_RNA) where: Base-Base interactions energy: -519.299 where: short stacking energy: -230.346 Base-Backbone interact. energy: 1.965 local terms energy: -236.554429 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -719.399497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.399497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.399497 (E_RNA) where: Base-Base interactions energy: -497.991 where: short stacking energy: -217.878 Base-Backbone interact. energy: -1.358 local terms energy: -220.050623 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -692.966018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.966018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.966018 (E_RNA) where: Base-Base interactions energy: -474.053 where: short stacking energy: -201.140 Base-Backbone interact. energy: 2.436 local terms energy: -221.348634 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -524.257716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.257716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.257716 (E_RNA) where: Base-Base interactions energy: -328.092 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.163 local terms energy: -196.003595 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -514.564060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.564060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.564060 (E_RNA) where: Base-Base interactions energy: -318.595 where: short stacking energy: -142.209 Base-Backbone interact. energy: -1.172 local terms energy: -194.797006 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -35.729 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -366.272140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.272140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.272140 (E_RNA) where: Base-Base interactions energy: -189.010 where: short stacking energy: -111.832 Base-Backbone interact. energy: 0.841 local terms energy: -178.103288 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -300.845459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.845459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.845459 (E_RNA) where: Base-Base interactions energy: -139.836 where: short stacking energy: -73.608 Base-Backbone interact. energy: -0.297 local terms energy: -160.712099 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -199.471171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.471171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.471171 (E_RNA) where: Base-Base interactions energy: -63.451 where: short stacking energy: -54.326 Base-Backbone interact. energy: -0.910 local terms energy: -135.110733 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -812.879895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.879895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.879895 (E_RNA) where: Base-Base interactions energy: -568.092 where: short stacking energy: -242.822 Base-Backbone interact. energy: -0.683 local terms energy: -244.104138 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -65.760 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -772.336913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.336913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.336913 (E_RNA) where: Base-Base interactions energy: -518.383 where: short stacking energy: -233.119 Base-Backbone interact. energy: -1.264 local terms energy: -252.690330 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -68.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -753.020848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.020848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.020848 (E_RNA) where: Base-Base interactions energy: -507.002 where: short stacking energy: -213.897 Base-Backbone interact. energy: -1.073 local terms energy: -244.946353 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -702.371618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.371618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.371618 (E_RNA) where: Base-Base interactions energy: -477.415 where: short stacking energy: -188.579 Base-Backbone interact. energy: -2.468 local terms energy: -222.489013 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -38.163 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -705.020260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.020260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.020260 (E_RNA) where: Base-Base interactions energy: -487.367 where: short stacking energy: -194.758 Base-Backbone interact. energy: 0.617 local terms energy: -218.270547 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -51.034 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -541.947795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.947795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.947795 (E_RNA) where: Base-Base interactions energy: -328.284 where: short stacking energy: -154.183 Base-Backbone interact. energy: -1.827 local terms energy: -211.837283 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -46.959 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -577.117014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117014 (E_RNA) where: Base-Base interactions energy: -366.117 where: short stacking energy: -158.873 Base-Backbone interact. energy: -1.251 local terms energy: -209.748817 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -413.551413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.551413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.551413 (E_RNA) where: Base-Base interactions energy: -241.115 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.238 local terms energy: -172.198729 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -232.734498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.734498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.734498 (E_RNA) where: Base-Base interactions energy: -75.136 where: short stacking energy: -56.115 Base-Backbone interact. energy: 0.966 local terms energy: -158.563789 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -1.393 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -210.686333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.686333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.686333 (E_RNA) where: Base-Base interactions energy: -66.150 where: short stacking energy: -56.575 Base-Backbone interact. energy: 2.306 local terms energy: -146.841644 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: 5.709 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -815.370849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.370849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.370849 (E_RNA) where: Base-Base interactions energy: -556.582 where: short stacking energy: -229.985 Base-Backbone interact. energy: -1.282 local terms energy: -257.506990 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -770.593464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.593464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.593464 (E_RNA) where: Base-Base interactions energy: -518.638 where: short stacking energy: -221.848 Base-Backbone interact. energy: -0.964 local terms energy: -250.991883 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -749.333567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.333567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.333567 (E_RNA) where: Base-Base interactions energy: -501.768 where: short stacking energy: -223.991 Base-Backbone interact. energy: -0.286 local terms energy: -247.278753 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -698.583107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.583107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.583107 (E_RNA) where: Base-Base interactions energy: -488.381 where: short stacking energy: -191.294 Base-Backbone interact. energy: -0.644 local terms energy: -209.558102 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -625.450413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.450413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.450413 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -182.220 Base-Backbone interact. energy: -1.831 local terms energy: -209.189196 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -563.137742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.137742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137742 (E_RNA) where: Base-Base interactions energy: -371.119 where: short stacking energy: -182.494 Base-Backbone interact. energy: 1.082 local terms energy: -193.101066 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -48.197 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -584.911088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.911088 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -169.126 Base-Backbone interact. energy: 1.106 local terms energy: -205.624941 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -35.980 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: 74 Temperature: 1.250000 Total energy: -405.288270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.288270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.288270 (E_RNA) where: Base-Base interactions energy: -245.886 where: short stacking energy: -115.298 Base-Backbone interact. energy: 3.445 local terms energy: -162.846656 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -226.336244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.336244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.336244 (E_RNA) where: Base-Base interactions energy: -78.659 where: short stacking energy: -73.687 Base-Backbone interact. energy: 3.108 local terms energy: -150.785390 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -0.759 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: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -209.269574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.269574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.269574 (E_RNA) where: Base-Base interactions energy: -76.456 where: short stacking energy: -74.380 Base-Backbone interact. energy: 1.477 local terms energy: -134.290270 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: 8.899 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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -806.731115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.731115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.731115 (E_RNA) where: Base-Base interactions energy: -563.576 where: short stacking energy: -236.124 Base-Backbone interact. energy: -1.229 local terms energy: -241.926125 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -62.163 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -741.157391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.157391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.157391 (E_RNA) where: Base-Base interactions energy: -491.915 where: short stacking energy: -212.124 Base-Backbone interact. energy: -4.152 local terms energy: -245.090815 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -53.842 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: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -732.513213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.513213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.513213 (E_RNA) where: Base-Base interactions energy: -493.424 where: short stacking energy: -218.355 Base-Backbone interact. energy: -1.102 local terms energy: -237.986677 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -694.302386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.302386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.302386 (E_RNA) where: Base-Base interactions energy: -461.390 where: short stacking energy: -193.099 Base-Backbone interact. energy: 0.711 local terms energy: -233.623466 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -665.511546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.511546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.511546 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -191.804 Base-Backbone interact. energy: -1.297 local terms energy: -226.400276 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -51.296 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -541.591837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.591837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591837 (E_RNA) where: Base-Base interactions energy: -337.167 where: short stacking energy: -167.825 Base-Backbone interact. energy: -1.507 local terms energy: -202.917097 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -32.721 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -600.933294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933294 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -176.048 Base-Backbone interact. energy: -1.828 local terms energy: -213.072323 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.903 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -432.084698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.084698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.084698 (E_RNA) where: Base-Base interactions energy: -255.355 where: short stacking energy: -116.675 Base-Backbone interact. energy: -1.239 local terms energy: -175.490085 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -226.411757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.411757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.411757 (E_RNA) where: Base-Base interactions energy: -105.381 where: short stacking energy: -72.185 Base-Backbone interact. energy: 1.582 local terms energy: -122.613070 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -213.100315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.100315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.100315 (E_RNA) where: Base-Base interactions energy: -91.836 where: short stacking energy: -75.599 Base-Backbone interact. energy: -1.227 local terms energy: -120.037054 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -811.636532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.636532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.636532 (E_RNA) where: Base-Base interactions energy: -567.154 where: short stacking energy: -232.443 Base-Backbone interact. energy: -1.980 local terms energy: -242.501899 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -58.185 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: 76 Temperature: 0.950000 Total energy: -752.349897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.349897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.349897 (E_RNA) where: Base-Base interactions energy: -515.868 where: short stacking energy: -236.683 Base-Backbone interact. energy: 0.124 local terms energy: -236.606064 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -59.722 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: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -730.438427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.438427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.438427 (E_RNA) where: Base-Base interactions energy: -488.748 where: short stacking energy: -212.998 Base-Backbone interact. energy: -0.342 local terms energy: -241.347449 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -50.544 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: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -695.080316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.080316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.080316 (E_RNA) where: Base-Base interactions energy: -460.159 where: short stacking energy: -193.465 Base-Backbone interact. energy: 0.046 local terms energy: -234.967930 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -663.471794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.471794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.471794 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -193.537 Base-Backbone interact. energy: 5.110 local terms energy: -230.609564 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -30.146 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -574.227012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.227012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.227012 (E_RNA) where: Base-Base interactions energy: -369.977 where: short stacking energy: -182.463 Base-Backbone interact. energy: 0.006 local terms energy: -204.256195 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -560.354659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.354659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354659 (E_RNA) where: Base-Base interactions energy: -371.664 where: short stacking energy: -171.927 Base-Backbone interact. energy: 0.103 local terms energy: -188.794053 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -43.929 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: 76 Temperature: 1.250000 Total energy: -373.159521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.159521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.159521 (E_RNA) where: Base-Base interactions energy: -203.872 where: short stacking energy: -100.595 Base-Backbone interact. energy: 0.500 local terms energy: -169.787656 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -14.897 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: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -250.106950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.106950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.106950 (E_RNA) where: Base-Base interactions energy: -110.166 where: short stacking energy: -62.160 Base-Backbone interact. energy: 3.040 local terms energy: -142.980860 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: 4.049 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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -222.959469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.959469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.959469 (E_RNA) where: Base-Base interactions energy: -94.667 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.455 local terms energy: -127.836977 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -816.376795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.376795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.376795 (E_RNA) where: Base-Base interactions energy: -572.534 where: short stacking energy: -233.740 Base-Backbone interact. energy: -0.844 local terms energy: -242.998977 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -58.631 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -769.845603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.845603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.845603 (E_RNA) where: Base-Base interactions energy: -525.850 where: short stacking energy: -214.308 Base-Backbone interact. energy: -0.733 local terms energy: -243.262611 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -759.063837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.063837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.063837 (E_RNA) where: Base-Base interactions energy: -518.897 where: short stacking energy: -206.731 Base-Backbone interact. energy: -2.029 local terms energy: -238.137322 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -52.910 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -678.018725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.018725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.018725 (E_RNA) where: Base-Base interactions energy: -451.996 where: short stacking energy: -207.292 Base-Backbone interact. energy: -0.428 local terms energy: -225.594799 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -665.388928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.388928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.388928 (E_RNA) where: Base-Base interactions energy: -443.462 where: short stacking energy: -197.049 Base-Backbone interact. energy: 1.681 local terms energy: -223.607353 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -57.340 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -551.141449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141449 (E_RNA) where: Base-Base interactions energy: -360.965 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.319 local terms energy: -189.856775 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -25.464 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -538.185661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.185661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.185661 (E_RNA) where: Base-Base interactions energy: -340.444 where: short stacking energy: -159.384 Base-Backbone interact. energy: -1.118 local terms energy: -196.623804 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -307.979468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.979468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.979468 (E_RNA) where: Base-Base interactions energy: -155.383 where: short stacking energy: -91.835 Base-Backbone interact. energy: -1.581 local terms energy: -151.015136 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -242.677487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.677487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.677487 (E_RNA) where: Base-Base interactions energy: -97.898 where: short stacking energy: -81.102 Base-Backbone interact. energy: -0.778 local terms energy: -144.001128 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -236.447718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.447718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.447718 (E_RNA) where: Base-Base interactions energy: -105.304 where: short stacking energy: -64.854 Base-Backbone interact. energy: 2.065 local terms energy: -133.208915 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: 17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -769.736985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.736985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.736985 (E_RNA) where: Base-Base interactions energy: -514.492 where: short stacking energy: -225.307 Base-Backbone interact. energy: -2.474 local terms energy: -252.770760 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -70.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -805.775885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.775885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.775885 (E_RNA) where: Base-Base interactions energy: -563.282 where: short stacking energy: -233.448 Base-Backbone interact. energy: 0.004 local terms energy: -242.497748 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -68.026 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: 78 Temperature: 1.000000 Total energy: -766.446423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.446423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.446423 (E_RNA) where: Base-Base interactions energy: -529.075 where: short stacking energy: -230.457 Base-Backbone interact. energy: -1.454 local terms energy: -235.918123 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -698.520400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.520400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.520400 (E_RNA) where: Base-Base interactions energy: -473.801 where: short stacking energy: -196.032 Base-Backbone interact. energy: 0.576 local terms energy: -225.295640 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -660.108379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.108379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.108379 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -207.168 Base-Backbone interact. energy: -1.360 local terms energy: -222.492029 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -55.028 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: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -601.693752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.693752 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -170.565 Base-Backbone interact. energy: -1.161 local terms energy: -193.926444 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -37.855 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -528.382553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.382553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.382553 (E_RNA) where: Base-Base interactions energy: -339.135 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.780 local terms energy: -188.467470 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -348.917623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.917623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.917623 (E_RNA) where: Base-Base interactions energy: -178.658 where: short stacking energy: -109.122 Base-Backbone interact. energy: 3.418 local terms energy: -173.678173 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -22.801 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -277.895346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.895346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.895346 (E_RNA) where: Base-Base interactions energy: -134.844 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.175 local terms energy: -142.875472 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -6.963 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -225.684731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.684731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.684731 (E_RNA) where: Base-Base interactions energy: -78.142 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.999 local terms energy: -146.543726 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -791.525229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.525229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.525229 (E_RNA) where: Base-Base interactions energy: -534.234 where: short stacking energy: -236.525 Base-Backbone interact. energy: -1.187 local terms energy: -256.104103 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -65.427 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -764.450429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.450429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.450429 (E_RNA) where: Base-Base interactions energy: -521.318 where: short stacking energy: -226.166 Base-Backbone interact. energy: -1.026 local terms energy: -242.106250 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -780.379147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.379147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.379147 (E_RNA) where: Base-Base interactions energy: -543.550 where: short stacking energy: -230.744 Base-Backbone interact. energy: -0.163 local terms energy: -236.666578 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -62.404 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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -677.348033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.348033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.348033 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -199.225 Base-Backbone interact. energy: -0.801 local terms energy: -236.967324 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -660.938915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.938915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.938915 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -193.288 Base-Backbone interact. energy: 0.055 local terms energy: -224.573772 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -58.805 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: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -600.823789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.823789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.823789 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -183.472 Base-Backbone interact. energy: 0.317 local terms energy: -196.181124 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -536.293384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.293384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293384 (E_RNA) where: Base-Base interactions energy: -328.059 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.344 local terms energy: -207.890074 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -340.587005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.587005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.587005 (E_RNA) where: Base-Base interactions energy: -197.016 where: short stacking energy: -105.879 Base-Backbone interact. energy: -1.126 local terms energy: -142.444482 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -8.774 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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -284.730328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.730328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.730328 (E_RNA) where: Base-Base interactions energy: -161.977 where: short stacking energy: -82.511 Base-Backbone interact. energy: 0.803 local terms energy: -123.556355 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -218.393423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.393423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.393423 (E_RNA) where: Base-Base interactions energy: -89.396 where: short stacking energy: -70.862 Base-Backbone interact. energy: -0.238 local terms energy: -128.759096 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -785.572164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.572164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.572164 (E_RNA) where: Base-Base interactions energy: -549.080 where: short stacking energy: -225.583 Base-Backbone interact. energy: -1.087 local terms energy: -235.404636 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -59.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -761.239678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.239678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.239678 (E_RNA) where: Base-Base interactions energy: -513.438 where: short stacking energy: -203.230 Base-Backbone interact. energy: -0.939 local terms energy: -246.862624 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -61.192 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -759.501896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.501896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.501896 (E_RNA) where: Base-Base interactions energy: -530.580 where: short stacking energy: -221.357 Base-Backbone interact. energy: -0.666 local terms energy: -228.255620 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -62.399 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -688.758706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.758706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.758706 (E_RNA) where: Base-Base interactions energy: -457.993 where: short stacking energy: -211.422 Base-Backbone interact. energy: -0.702 local terms energy: -230.064335 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -679.119941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.119941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.119941 (E_RNA) where: Base-Base interactions energy: -443.169 where: short stacking energy: -211.530 Base-Backbone interact. energy: -1.701 local terms energy: -234.249093 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -610.522509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.522509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.522509 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -163.359 Base-Backbone interact. energy: 0.357 local terms energy: -202.597923 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -534.708479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.708479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.708479 (E_RNA) where: Base-Base interactions energy: -349.817 where: short stacking energy: -173.382 Base-Backbone interact. energy: 0.854 local terms energy: -185.745658 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -37.814 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -343.338564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.338564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.338564 (E_RNA) where: Base-Base interactions energy: -166.475 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.239 local terms energy: -176.624461 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -240.943418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.943418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.943418 (E_RNA) where: Base-Base interactions energy: -110.956 where: short stacking energy: -70.310 Base-Backbone interact. energy: 0.027 local terms energy: -130.015124 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: 12.819 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -311.118282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.118282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.118282 (E_RNA) where: Base-Base interactions energy: -162.435 where: short stacking energy: -89.909 Base-Backbone interact. energy: 1.694 local terms energy: -150.377242 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -794.001215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.001215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.001215 (E_RNA) where: Base-Base interactions energy: -546.648 where: short stacking energy: -227.596 Base-Backbone interact. energy: -0.679 local terms energy: -246.674900 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -785.621922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.621922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.621922 (E_RNA) where: Base-Base interactions energy: -548.701 where: short stacking energy: -216.274 Base-Backbone interact. energy: -2.111 local terms energy: -234.809413 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -54.382 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -739.909215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.909215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.909215 (E_RNA) where: Base-Base interactions energy: -497.401 where: short stacking energy: -198.738 Base-Backbone interact. energy: -2.317 local terms energy: -240.190945 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -56.300 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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -696.740066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.740066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.740066 (E_RNA) where: Base-Base interactions energy: -462.916 where: short stacking energy: -219.091 Base-Backbone interact. energy: -0.802 local terms energy: -233.022475 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -686.323442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.323442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.323442 (E_RNA) where: Base-Base interactions energy: -474.841 where: short stacking energy: -193.841 Base-Backbone interact. energy: -0.090 local terms energy: -211.392657 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -33.419 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -617.106385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.106385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.106385 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -183.093 Base-Backbone interact. energy: -0.547 local terms energy: -209.979513 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -494.546883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.546883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.546883 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -140.061 Base-Backbone interact. energy: -0.344 local terms energy: -176.846809 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -28.028 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -357.376883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.376883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.376883 (E_RNA) where: Base-Base interactions energy: -208.823 where: short stacking energy: -97.328 Base-Backbone interact. energy: 2.854 local terms energy: -151.407694 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -2.317 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -227.833223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.833223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.833223 (E_RNA) where: Base-Base interactions energy: -93.559 where: short stacking energy: -73.636 Base-Backbone interact. energy: 1.714 local terms energy: -135.987761 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: 5.530 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: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -257.835248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.835248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.835248 (E_RNA) where: Base-Base interactions energy: -138.253 where: short stacking energy: -75.339 Base-Backbone interact. energy: 1.098 local terms energy: -120.680778 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -7.094 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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -824.466862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.466862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.466862 (E_RNA) where: Base-Base interactions energy: -558.629 where: short stacking energy: -247.129 Base-Backbone interact. energy: -1.143 local terms energy: -264.694486 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -63.230 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -763.203337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.203337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.203337 (E_RNA) where: Base-Base interactions energy: -520.152 where: short stacking energy: -219.066 Base-Backbone interact. energy: -4.518 local terms energy: -238.533185 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -758.541361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.541361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.541361 (E_RNA) where: Base-Base interactions energy: -516.114 where: short stacking energy: -200.765 Base-Backbone interact. energy: -0.949 local terms energy: -241.478267 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -53.724 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -707.371968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.371968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.371968 (E_RNA) where: Base-Base interactions energy: -471.904 where: short stacking energy: -223.192 Base-Backbone interact. energy: -1.008 local terms energy: -234.460537 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -703.200025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.200025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.200025 (E_RNA) where: Base-Base interactions energy: -485.078 where: short stacking energy: -199.582 Base-Backbone interact. energy: -2.052 local terms energy: -216.069523 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -44.323 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -616.246117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.246117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.246117 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -193.955 Base-Backbone interact. energy: 0.551 local terms energy: -212.493348 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -46.452 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: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -451.178634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.178634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.178634 (E_RNA) where: Base-Base interactions energy: -261.191 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.144 local terms energy: -189.844072 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -27.092 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -496.717713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.717713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.717713 (E_RNA) where: Base-Base interactions energy: -315.771 where: short stacking energy: -152.915 Base-Backbone interact. energy: -1.119 local terms energy: -179.827662 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -35.956 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -273.761359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.761359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.761359 (E_RNA) where: Base-Base interactions energy: -122.251 where: short stacking energy: -82.486 Base-Backbone interact. energy: -1.431 local terms energy: -150.079846 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -1.246 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: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -211.481838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.481838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.481838 (E_RNA) where: Base-Base interactions energy: -88.434 where: short stacking energy: -74.929 Base-Backbone interact. energy: 0.292 local terms energy: -123.340563 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -0.794 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -805.013880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.013880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.013880 (E_RNA) where: Base-Base interactions energy: -559.904 where: short stacking energy: -247.301 Base-Backbone interact. energy: -0.162 local terms energy: -244.947872 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -65.462 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -767.576035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.576035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.576035 (E_RNA) where: Base-Base interactions energy: -520.820 where: short stacking energy: -224.623 Base-Backbone interact. energy: 0.417 local terms energy: -247.172928 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -62.253 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -728.961302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.961302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.961302 (E_RNA) where: Base-Base interactions energy: -491.623 where: short stacking energy: -224.889 Base-Backbone interact. energy: 1.646 local terms energy: -238.983587 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -717.939938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.939938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.939938 (E_RNA) where: Base-Base interactions energy: -489.272 where: short stacking energy: -205.970 Base-Backbone interact. energy: -0.749 local terms energy: -227.919057 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -52.453 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: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -675.582445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.582445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.582445 (E_RNA) where: Base-Base interactions energy: -455.874 where: short stacking energy: -204.237 Base-Backbone interact. energy: 0.270 local terms energy: -219.978284 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -623.011798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.011798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.011798 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -174.542 Base-Backbone interact. energy: -0.804 local terms energy: -219.084937 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -505.288650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.288650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.288650 (E_RNA) where: Base-Base interactions energy: -311.674 where: short stacking energy: -152.195 Base-Backbone interact. energy: -1.518 local terms energy: -192.096242 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -29.057 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: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -491.043263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.043263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.043263 (E_RNA) where: Base-Base interactions energy: -296.122 where: short stacking energy: -142.510 Base-Backbone interact. energy: 2.099 local terms energy: -197.020575 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -27.546 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -294.910922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.910922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.910922 (E_RNA) where: Base-Base interactions energy: -157.525 where: short stacking energy: -89.909 Base-Backbone interact. energy: -0.078 local terms energy: -137.308596 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -237.433154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.433154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.433154 (E_RNA) where: Base-Base interactions energy: -98.351 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.800 local terms energy: -138.281748 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -824.568401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.568401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.568401 (E_RNA) where: Base-Base interactions energy: -566.613 where: short stacking energy: -242.587 Base-Backbone interact. energy: 0.858 local terms energy: -258.813887 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -65.821 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -747.624821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.624821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.624821 (E_RNA) where: Base-Base interactions energy: -511.171 where: short stacking energy: -225.643 Base-Backbone interact. energy: -1.409 local terms energy: -235.044969 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -58.433 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -747.488742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.488742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.488742 (E_RNA) where: Base-Base interactions energy: -521.922 where: short stacking energy: -204.035 Base-Backbone interact. energy: -0.929 local terms energy: -224.637714 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -55.286 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: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -715.069727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.069727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.069727 (E_RNA) where: Base-Base interactions energy: -483.828 where: short stacking energy: -215.185 Base-Backbone interact. energy: -1.372 local terms energy: -229.869605 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -628.529368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.529368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.529368 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -194.244 Base-Backbone interact. energy: -0.930 local terms energy: -209.762542 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -594.269712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.269712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.269712 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -182.831 Base-Backbone interact. energy: -1.166 local terms energy: -194.353127 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -494.297350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.297350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.297350 (E_RNA) where: Base-Base interactions energy: -303.767 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.311 local terms energy: -190.219498 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -35.271 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -460.946884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.946884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.946884 (E_RNA) where: Base-Base interactions energy: -290.543 where: short stacking energy: -122.479 Base-Backbone interact. energy: -0.113 local terms energy: -170.291564 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -20.987 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: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -295.117830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.117830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.117830 (E_RNA) where: Base-Base interactions energy: -170.270 where: short stacking energy: -90.015 Base-Backbone interact. energy: 1.177 local terms energy: -126.025327 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: 2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -221.610941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.610941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.610941 (E_RNA) where: Base-Base interactions energy: -80.924 where: short stacking energy: -71.459 Base-Backbone interact. energy: -0.612 local terms energy: -140.075044 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: 4.513 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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -825.111575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.111575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.111575 (E_RNA) where: Base-Base interactions energy: -565.482 where: short stacking energy: -244.894 Base-Backbone interact. energy: -0.933 local terms energy: -258.696264 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -756.873213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.873213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.873213 (E_RNA) where: Base-Base interactions energy: -515.597 where: short stacking energy: -227.383 Base-Backbone interact. energy: -0.727 local terms energy: -240.548730 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -745.530209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.530209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.530209 (E_RNA) where: Base-Base interactions energy: -534.581 where: short stacking energy: -217.133 Base-Backbone interact. energy: -0.473 local terms energy: -210.476451 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -60.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -701.493023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.493023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.493023 (E_RNA) where: Base-Base interactions energy: -475.251 where: short stacking energy: -219.178 Base-Backbone interact. energy: -0.324 local terms energy: -225.917385 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -59.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -650.485691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.485691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.485691 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -207.541 Base-Backbone interact. energy: -0.480 local terms energy: -214.845828 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -51.008 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -615.560500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.560500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.560500 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -167.760 Base-Backbone interact. energy: 3.759 local terms energy: -193.178913 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -42.232 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: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -530.235294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.235294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235294 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -148.438 Base-Backbone interact. energy: -1.146 local terms energy: -199.569858 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -46.828 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: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -485.789571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.789571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.789571 (E_RNA) where: Base-Base interactions energy: -310.623 where: short stacking energy: -136.858 Base-Backbone interact. energy: -0.790 local terms energy: -174.376623 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -27.752 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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -257.579564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.579564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.579564 (E_RNA) where: Base-Base interactions energy: -124.203 where: short stacking energy: -63.060 Base-Backbone interact. energy: 0.274 local terms energy: -133.650972 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: 0.211 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: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -238.934498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.934498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.934498 (E_RNA) where: Base-Base interactions energy: -104.074 where: short stacking energy: -74.856 Base-Backbone interact. energy: 1.125 local terms energy: -135.985565 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: 5.448 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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -789.717163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.717163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.717163 (E_RNA) where: Base-Base interactions energy: -549.530 where: short stacking energy: -224.363 Base-Backbone interact. energy: -1.449 local terms energy: -238.738886 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -58.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -764.136568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.136568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.136568 (E_RNA) where: Base-Base interactions energy: -527.874 where: short stacking energy: -217.889 Base-Backbone interact. energy: -1.691 local terms energy: -234.571758 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -736.022700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.022700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.022700 (E_RNA) where: Base-Base interactions energy: -513.256 where: short stacking energy: -213.119 Base-Backbone interact. energy: -2.570 local terms energy: -220.196582 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -696.830740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.830740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.830740 (E_RNA) where: Base-Base interactions energy: -464.620 where: short stacking energy: -207.962 Base-Backbone interact. energy: -0.556 local terms energy: -231.655213 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -60.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -652.729496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.729496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.729496 (E_RNA) where: Base-Base interactions energy: -447.843 where: short stacking energy: -200.164 Base-Backbone interact. energy: -0.816 local terms energy: -204.070454 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -669.518775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.518775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.518775 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -197.756 Base-Backbone interact. energy: 1.393 local terms energy: -225.735233 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -57.242 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -477.447163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.447163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.447163 (E_RNA) where: Base-Base interactions energy: -304.397 where: short stacking energy: -145.463 Base-Backbone interact. energy: -1.307 local terms energy: -171.742929 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -26.207 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: 86 Temperature: 1.250000 Total energy: -483.757092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.757092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.757092 (E_RNA) where: Base-Base interactions energy: -283.308 where: short stacking energy: -133.803 Base-Backbone interact. energy: -1.781 local terms energy: -198.668218 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -205.498454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.498454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.498454 (E_RNA) where: Base-Base interactions energy: -64.649 where: short stacking energy: -57.096 Base-Backbone interact. energy: -0.716 local terms energy: -140.132712 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: 3.389 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: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -214.166487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.166487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.166487 (E_RNA) where: Base-Base interactions energy: -66.813 where: short stacking energy: -47.674 Base-Backbone interact. energy: 1.696 local terms energy: -149.050398 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -4.586 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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -799.709759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.709759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.709759 (E_RNA) where: Base-Base interactions energy: -565.507 where: short stacking energy: -226.421 Base-Backbone interact. energy: -0.352 local terms energy: -233.850628 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -747.406263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.406263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.406263 (E_RNA) where: Base-Base interactions energy: -509.284 where: short stacking energy: -219.673 Base-Backbone interact. energy: -1.484 local terms energy: -236.638139 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -62.924 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -727.702522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.702522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.702522 (E_RNA) where: Base-Base interactions energy: -499.734 where: short stacking energy: -214.286 Base-Backbone interact. energy: -1.633 local terms energy: -226.335554 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -49.168 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -698.795778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.795778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.795778 (E_RNA) where: Base-Base interactions energy: -475.737 where: short stacking energy: -206.523 Base-Backbone interact. energy: -0.545 local terms energy: -222.513891 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -645.455319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.455319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.455319 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -197.063 Base-Backbone interact. energy: -0.472 local terms energy: -211.380252 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -653.778879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.778879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.778879 (E_RNA) where: Base-Base interactions energy: -449.204 where: short stacking energy: -188.958 Base-Backbone interact. energy: 1.286 local terms energy: -205.860307 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -487.351085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.351085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.351085 (E_RNA) where: Base-Base interactions energy: -297.303 where: short stacking energy: -130.257 Base-Backbone interact. energy: -2.020 local terms energy: -188.028138 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -31.220 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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -445.977845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.977845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.977845 (E_RNA) where: Base-Base interactions energy: -270.589 where: short stacking energy: -131.718 Base-Backbone interact. energy: -1.185 local terms energy: -174.204401 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -243.127321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.127321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.127321 (E_RNA) where: Base-Base interactions energy: -99.805 where: short stacking energy: -72.294 Base-Backbone interact. energy: 5.206 local terms energy: -148.528383 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -224.931263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.931263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.931263 (E_RNA) where: Base-Base interactions energy: -99.826 where: short stacking energy: -61.622 Base-Backbone interact. energy: -0.887 local terms energy: -124.218930 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: 4.765 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: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -785.101657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.101657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.101657 (E_RNA) where: Base-Base interactions energy: -535.768 where: short stacking energy: -228.414 Base-Backbone interact. energy: -1.226 local terms energy: -248.107424 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -794.968914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.968914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.968914 (E_RNA) where: Base-Base interactions energy: -557.678 where: short stacking energy: -226.742 Base-Backbone interact. energy: -0.462 local terms energy: -236.828134 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -725.486225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.486225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.486225 (E_RNA) where: Base-Base interactions energy: -488.344 where: short stacking energy: -225.565 Base-Backbone interact. energy: -0.383 local terms energy: -236.759024 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -67.816 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -718.681872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.681872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.681872 (E_RNA) where: Base-Base interactions energy: -492.108 where: short stacking energy: -193.540 Base-Backbone interact. energy: -0.941 local terms energy: -225.632715 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -650.127944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.127944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.127944 (E_RNA) where: Base-Base interactions energy: -429.040 where: short stacking energy: -198.207 Base-Backbone interact. energy: -2.118 local terms energy: -218.970075 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -46.458 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -641.088170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.088170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.088170 (E_RNA) where: Base-Base interactions energy: -446.196 where: short stacking energy: -182.982 Base-Backbone interact. energy: -1.869 local terms energy: -193.023123 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -38.010 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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -543.186039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.186039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186039 (E_RNA) where: Base-Base interactions energy: -351.222 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.908 local terms energy: -191.056141 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -35.013 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: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -428.615385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.615385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.615385 (E_RNA) where: Base-Base interactions energy: -263.813 where: short stacking energy: -125.486 Base-Backbone interact. energy: -0.052 local terms energy: -164.750353 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -262.182887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.182887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.182887 (E_RNA) where: Base-Base interactions energy: -105.155 where: short stacking energy: -78.433 Base-Backbone interact. energy: -1.685 local terms energy: -155.343325 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -5.116 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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -211.641751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.641751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.641751 (E_RNA) where: Base-Base interactions energy: -71.550 where: short stacking energy: -60.016 Base-Backbone interact. energy: -0.805 local terms energy: -139.287109 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -24.738 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -786.273469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.273469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.273469 (E_RNA) where: Base-Base interactions energy: -538.493 where: short stacking energy: -231.951 Base-Backbone interact. energy: -1.881 local terms energy: -245.899025 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -66.315 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -797.482303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.482303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.482303 (E_RNA) where: Base-Base interactions energy: -550.642 where: short stacking energy: -236.750 Base-Backbone interact. energy: 0.455 local terms energy: -247.295664 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -61.407 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -742.476805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.476805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.476805 (E_RNA) where: Base-Base interactions energy: -509.793 where: short stacking energy: -233.349 Base-Backbone interact. energy: -0.316 local terms energy: -232.368043 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -666.811939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.811939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.811939 (E_RNA) where: Base-Base interactions energy: -446.335 where: short stacking energy: -189.877 Base-Backbone interact. energy: -0.532 local terms energy: -219.944830 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -49.640 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -689.221672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.221672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.221672 (E_RNA) where: Base-Base interactions energy: -482.332 where: short stacking energy: -172.716 Base-Backbone interact. energy: 0.341 local terms energy: -207.230943 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -49.766 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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -646.993915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.993915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.993915 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -193.505 Base-Backbone interact. energy: -0.584 local terms energy: -205.681471 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.675 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -501.302968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.302968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.302968 (E_RNA) where: Base-Base interactions energy: -322.306 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.941 local terms energy: -178.056796 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -33.203 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: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -445.926647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.926647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.926647 (E_RNA) where: Base-Base interactions energy: -261.727 where: short stacking energy: -125.457 Base-Backbone interact. energy: -1.827 local terms energy: -182.372312 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -29.869 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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -263.947242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.947242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.947242 (E_RNA) where: Base-Base interactions energy: -115.225 where: short stacking energy: -65.585 Base-Backbone interact. energy: 0.256 local terms energy: -148.977848 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: 3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -217.459606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.459606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.459606 (E_RNA) where: Base-Base interactions energy: -88.259 where: short stacking energy: -48.554 Base-Backbone interact. energy: -1.851 local terms energy: -127.350289 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: 3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -828.536366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.536366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.536366 (E_RNA) where: Base-Base interactions energy: -567.917 where: short stacking energy: -242.398 Base-Backbone interact. energy: -1.158 local terms energy: -259.460979 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -65.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -740.419970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.419970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.419970 (E_RNA) where: Base-Base interactions energy: -511.691 where: short stacking energy: -210.483 Base-Backbone interact. energy: -1.346 local terms energy: -227.383114 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -58.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -707.465210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.465210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.465210 (E_RNA) where: Base-Base interactions energy: -478.090 where: short stacking energy: -210.778 Base-Backbone interact. energy: -1.039 local terms energy: -228.336715 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -53.789 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -703.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.261579 (E_RNA) where: Base-Base interactions energy: -460.941 where: short stacking energy: -213.748 Base-Backbone interact. energy: -0.755 local terms energy: -241.565877 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -690.061679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.061679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.061679 (E_RNA) where: Base-Base interactions energy: -469.572 where: short stacking energy: -225.080 Base-Backbone interact. energy: -1.930 local terms energy: -218.559267 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -57.813 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: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -633.205927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.205927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.205927 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.527 local terms energy: -213.222096 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -45.382 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -473.139825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.139825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.139825 (E_RNA) where: Base-Base interactions energy: -285.349 where: short stacking energy: -153.928 Base-Backbone interact. energy: -2.214 local terms energy: -185.576919 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -34.612 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -436.831412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.831412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.831412 (E_RNA) where: Base-Base interactions energy: -259.295 where: short stacking energy: -104.068 Base-Backbone interact. energy: 3.314 local terms energy: -180.850548 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -19.442 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: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -234.522318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.522318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.522318 (E_RNA) where: Base-Base interactions energy: -90.427 where: short stacking energy: -54.532 Base-Backbone interact. energy: 1.361 local terms energy: -145.456561 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -2.036 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: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -234.538421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.538421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.538421 (E_RNA) where: Base-Base interactions energy: -115.731 where: short stacking energy: -72.001 Base-Backbone interact. energy: -1.172 local terms energy: -117.635165 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: 6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -832.795178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.795178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.795178 (E_RNA) where: Base-Base interactions energy: -582.679 where: short stacking energy: -236.561 Base-Backbone interact. energy: 3.193 local terms energy: -253.309130 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -747.593045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.593045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.593045 (E_RNA) where: Base-Base interactions energy: -517.476 where: short stacking energy: -213.536 Base-Backbone interact. energy: -1.265 local terms energy: -228.852023 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -55.847 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: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -744.271765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.271765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.271765 (E_RNA) where: Base-Base interactions energy: -508.409 where: short stacking energy: -235.076 Base-Backbone interact. energy: -1.122 local terms energy: -234.741437 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -690.127050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.127050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.127050 (E_RNA) where: Base-Base interactions energy: -455.365 where: short stacking energy: -197.624 Base-Backbone interact. energy: -3.094 local terms energy: -231.668018 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -53.608 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -675.988225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.988225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.988225 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -196.276 Base-Backbone interact. energy: 0.573 local terms energy: -227.078666 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -46.500 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: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -634.603909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.603909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.603909 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -190.809 Base-Backbone interact. energy: -1.126 local terms energy: -191.722113 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -488.565601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.565601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.565601 (E_RNA) where: Base-Base interactions energy: -290.989 where: short stacking energy: -146.104 Base-Backbone interact. energy: 1.886 local terms energy: -199.462704 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -449.736428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.736428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.736428 (E_RNA) where: Base-Base interactions energy: -280.534 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.840 local terms energy: -168.362480 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -252.535017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.535017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.535017 (E_RNA) where: Base-Base interactions energy: -119.382 where: short stacking energy: -81.102 Base-Backbone interact. energy: -1.004 local terms energy: -132.148817 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: 4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -221.505360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.505360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.505360 (E_RNA) where: Base-Base interactions energy: -102.298 where: short stacking energy: -58.482 Base-Backbone interact. energy: -0.698 local terms energy: -118.509547 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: 4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -834.342951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.342951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.342951 (E_RNA) where: Base-Base interactions energy: -588.488 where: short stacking energy: -236.873 Base-Backbone interact. energy: -0.610 local terms energy: -245.244778 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -763.301157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.301157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.301157 (E_RNA) where: Base-Base interactions energy: -524.325 where: short stacking energy: -221.497 Base-Backbone interact. energy: -1.570 local terms energy: -237.406081 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -747.393031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.393031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.393031 (E_RNA) where: Base-Base interactions energy: -510.222 where: short stacking energy: -219.182 Base-Backbone interact. energy: -1.302 local terms energy: -235.868667 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -65.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -703.845678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.845678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.845678 (E_RNA) where: Base-Base interactions energy: -467.918 where: short stacking energy: -217.474 Base-Backbone interact. energy: -0.319 local terms energy: -235.609338 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -680.597459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.597459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.597459 (E_RNA) where: Base-Base interactions energy: -452.552 where: short stacking energy: -215.774 Base-Backbone interact. energy: -0.647 local terms energy: -227.399348 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -59.258 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -593.194307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194307 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -177.568 Base-Backbone interact. energy: -0.443 local terms energy: -195.037962 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -466.777266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.777266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.777266 (E_RNA) where: Base-Base interactions energy: -265.663 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.020 local terms energy: -201.093888 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -448.235096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.235096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.235096 (E_RNA) where: Base-Base interactions energy: -258.144 where: short stacking energy: -133.187 Base-Backbone interact. energy: -2.261 local terms energy: -187.829942 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -31.582 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -254.173332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.173332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.173332 (E_RNA) where: Base-Base interactions energy: -124.707 where: short stacking energy: -61.087 Base-Backbone interact. energy: 0.310 local terms energy: -129.776923 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: 4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -221.175557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.175557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.175557 (E_RNA) where: Base-Base interactions energy: -96.376 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.394 local terms energy: -124.405920 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -825.882219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.882219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.882219 (E_RNA) where: Base-Base interactions energy: -581.402 where: short stacking energy: -231.210 Base-Backbone interact. energy: -1.366 local terms energy: -243.114476 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -38.484 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: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -772.918678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.918678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.918678 (E_RNA) where: Base-Base interactions energy: -525.308 where: short stacking energy: -216.854 Base-Backbone interact. energy: -3.446 local terms energy: -244.164622 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -65.734 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: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -716.198788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.198788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.198788 (E_RNA) where: Base-Base interactions energy: -489.542 where: short stacking energy: -218.799 Base-Backbone interact. energy: 0.545 local terms energy: -227.202254 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -707.398623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.398623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.398623 (E_RNA) where: Base-Base interactions energy: -482.936 where: short stacking energy: -203.006 Base-Backbone interact. energy: -1.251 local terms energy: -223.212136 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -658.273817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.273817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.273817 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -187.463 Base-Backbone interact. energy: -1.019 local terms energy: -223.158951 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -561.699437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.699437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.699437 (E_RNA) where: Base-Base interactions energy: -360.343 where: short stacking energy: -170.480 Base-Backbone interact. energy: 3.094 local terms energy: -204.449666 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -431.620995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.620995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.620995 (E_RNA) where: Base-Base interactions energy: -269.807 where: short stacking energy: -128.882 Base-Backbone interact. energy: -1.550 local terms energy: -160.264266 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -12.353 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -445.015702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.015702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.015702 (E_RNA) where: Base-Base interactions energy: -268.239 where: short stacking energy: -132.272 Base-Backbone interact. energy: -1.492 local terms energy: -175.284704 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -227.915672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.915672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.915672 (E_RNA) where: Base-Base interactions energy: -97.294 where: short stacking energy: -67.120 Base-Backbone interact. energy: 1.002 local terms energy: -131.623983 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: 2.443 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -192.695073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.695073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.695073 (E_RNA) where: Base-Base interactions energy: -52.029 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.890 local terms energy: -139.776754 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -29.547 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -816.260550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.260550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.260550 (E_RNA) where: Base-Base interactions energy: -564.614 where: short stacking energy: -242.209 Base-Backbone interact. energy: -0.821 local terms energy: -250.824785 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -821.549092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.549092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.549092 (E_RNA) where: Base-Base interactions energy: -565.856 where: short stacking energy: -233.415 Base-Backbone interact. energy: -1.124 local terms energy: -254.568697 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -719.497098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.497098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.497098 (E_RNA) where: Base-Base interactions energy: -484.980 where: short stacking energy: -226.047 Base-Backbone interact. energy: 1.727 local terms energy: -236.244166 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -63.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -684.107372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.107372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.107372 (E_RNA) where: Base-Base interactions energy: -475.959 where: short stacking energy: -191.884 Base-Backbone interact. energy: -1.549 local terms energy: -206.599295 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -48.728 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -664.863301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.863301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.863301 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -181.924 Base-Backbone interact. energy: -1.272 local terms energy: -217.551048 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -34.926 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: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -561.652130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.652130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652130 (E_RNA) where: Base-Base interactions energy: -374.109 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.394 local terms energy: -187.149162 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -447.564859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.564859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.564859 (E_RNA) where: Base-Base interactions energy: -266.713 where: short stacking energy: -147.191 Base-Backbone interact. energy: 0.371 local terms energy: -181.222866 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -31.795 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: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -401.257170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.257170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.257170 (E_RNA) where: Base-Base interactions energy: -253.417 where: short stacking energy: -124.988 Base-Backbone interact. energy: 2.804 local terms energy: -150.644941 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -16.847 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -242.187117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.187117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.187117 (E_RNA) where: Base-Base interactions energy: -100.922 where: short stacking energy: -65.150 Base-Backbone interact. energy: -1.180 local terms energy: -140.084813 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -26.046 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: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -218.856591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.856591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.856591 (E_RNA) where: Base-Base interactions energy: -70.483 where: short stacking energy: -70.483 Base-Backbone interact. energy: -0.424 local terms energy: -147.950096 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -799.393430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.393430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.393430 (E_RNA) where: Base-Base interactions energy: -568.262 where: short stacking energy: -231.879 Base-Backbone interact. energy: -1.155 local terms energy: -229.976161 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -68.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -817.675517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.675517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.675517 (E_RNA) where: Base-Base interactions energy: -571.507 where: short stacking energy: -234.635 Base-Backbone interact. energy: -0.711 local terms energy: -245.457672 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -63.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -717.858512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.858512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.858512 (E_RNA) where: Base-Base interactions energy: -481.055 where: short stacking energy: -217.730 Base-Backbone interact. energy: -0.713 local terms energy: -236.090064 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -62.009 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -718.330256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.330256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.330256 (E_RNA) where: Base-Base interactions energy: -497.248 where: short stacking energy: -206.737 Base-Backbone interact. energy: -1.703 local terms energy: -219.378907 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -674.498503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.498503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.498503 (E_RNA) where: Base-Base interactions energy: -452.608 where: short stacking energy: -188.568 Base-Backbone interact. energy: -0.012 local terms energy: -221.877914 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -613.594941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.594941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.594941 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.139 local terms energy: -200.623731 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -34.250 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -487.640937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.640937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.640937 (E_RNA) where: Base-Base interactions energy: -291.688 where: short stacking energy: -159.608 Base-Backbone interact. energy: 1.448 local terms energy: -197.400439 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -40.507 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: 95 Temperature: 1.250000 Total energy: -397.534557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.534557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.534557 (E_RNA) where: Base-Base interactions energy: -231.125 where: short stacking energy: -116.521 Base-Backbone interact. energy: 2.936 local terms energy: -169.345555 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -251.950528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.950528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.950528 (E_RNA) where: Base-Base interactions energy: -87.091 where: short stacking energy: -83.801 Base-Backbone interact. energy: -1.528 local terms energy: -163.331897 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -9.691 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: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -204.800035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.800035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.800035 (E_RNA) where: Base-Base interactions energy: -80.109 where: short stacking energy: -58.922 Base-Backbone interact. energy: -0.775 local terms energy: -123.915375 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: 5.150 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -811.245893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.245893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.245893 (E_RNA) where: Base-Base interactions energy: -553.621 where: short stacking energy: -234.884 Base-Backbone interact. energy: -1.612 local terms energy: -256.012980 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -71.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -810.696281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.696281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.696281 (E_RNA) where: Base-Base interactions energy: -584.537 where: short stacking energy: -231.436 Base-Backbone interact. energy: -0.674 local terms energy: -225.485839 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -64.733 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -726.797962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.797962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.797962 (E_RNA) where: Base-Base interactions energy: -478.788 where: short stacking energy: -224.085 Base-Backbone interact. energy: 0.396 local terms energy: -248.405664 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -61.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -718.526120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.526120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.526120 (E_RNA) where: Base-Base interactions energy: -479.670 where: short stacking energy: -204.755 Base-Backbone interact. energy: -1.468 local terms energy: -237.388102 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -61.591 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: 96 Temperature: 1.100000 Total energy: -639.512557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.512557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.512557 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -192.215 Base-Backbone interact. energy: -0.254 local terms energy: -207.100960 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -666.843550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.843550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.843550 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -200.619 Base-Backbone interact. energy: 2.006 local terms energy: -222.810667 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -51.011 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -462.738251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.738251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.738251 (E_RNA) where: Base-Base interactions energy: -269.207 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.929 local terms energy: -192.602418 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -400.706388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.706388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.706388 (E_RNA) where: Base-Base interactions energy: -250.080 where: short stacking energy: -120.380 Base-Backbone interact. energy: 0.034 local terms energy: -150.660266 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -232.752923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.752923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.752923 (E_RNA) where: Base-Base interactions energy: -80.250 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.314 local terms energy: -152.189000 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -204.055980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.055980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.055980 (E_RNA) where: Base-Base interactions energy: -67.176 where: short stacking energy: -50.627 Base-Backbone interact. energy: -1.594 local terms energy: -135.286548 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: 10.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -810.790060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.790060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.790060 (E_RNA) where: Base-Base interactions energy: -556.311 where: short stacking energy: -245.755 Base-Backbone interact. energy: -0.325 local terms energy: -254.153499 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -801.278266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.278266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.278266 (E_RNA) where: Base-Base interactions energy: -555.827 where: short stacking energy: -215.851 Base-Backbone interact. energy: -1.756 local terms energy: -243.694616 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -729.790460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.790460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.790460 (E_RNA) where: Base-Base interactions energy: -494.211 where: short stacking energy: -218.191 Base-Backbone interact. energy: -0.512 local terms energy: -235.066970 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -703.656682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.656682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.656682 (E_RNA) where: Base-Base interactions energy: -486.556 where: short stacking energy: -202.987 Base-Backbone interact. energy: -1.095 local terms energy: -216.005288 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -614.288927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.288927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.288927 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -180.178 Base-Backbone interact. energy: -0.775 local terms energy: -209.861914 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -620.996881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.996881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.996881 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -172.766 Base-Backbone interact. energy: -1.168 local terms energy: -209.520767 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -46.133 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -485.546175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.546175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.546175 (E_RNA) where: Base-Base interactions energy: -299.664 where: short stacking energy: -162.231 Base-Backbone interact. energy: 1.838 local terms energy: -187.720020 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -419.257542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.257542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.257542 (E_RNA) where: Base-Base interactions energy: -247.073 where: short stacking energy: -128.403 Base-Backbone interact. energy: 2.058 local terms energy: -174.242804 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -219.592847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.592847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.592847 (E_RNA) where: Base-Base interactions energy: -78.644 where: short stacking energy: -75.439 Base-Backbone interact. energy: 0.078 local terms energy: -141.026412 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -207.231247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.231247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.231247 (E_RNA) where: Base-Base interactions energy: -64.126 where: short stacking energy: -46.984 Base-Backbone interact. energy: 1.280 local terms energy: -144.385405 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: 7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -821.651669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.651669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.651669 (E_RNA) where: Base-Base interactions energy: -575.949 where: short stacking energy: -236.628 Base-Backbone interact. energy: -1.841 local terms energy: -243.861957 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -59.368 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: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -794.105591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.105591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.105591 (E_RNA) where: Base-Base interactions energy: -559.301 where: short stacking energy: -231.804 Base-Backbone interact. energy: -0.953 local terms energy: -233.851848 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -746.645000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.645000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.645000 (E_RNA) where: Base-Base interactions energy: -499.976 where: short stacking energy: -218.455 Base-Backbone interact. energy: -0.432 local terms energy: -246.237126 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -672.625284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.625284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.625284 (E_RNA) where: Base-Base interactions energy: -457.924 where: short stacking energy: -185.796 Base-Backbone interact. energy: -2.643 local terms energy: -212.058069 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -48.503 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -673.576387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.576387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.576387 (E_RNA) where: Base-Base interactions energy: -445.413 where: short stacking energy: -194.756 Base-Backbone interact. energy: 1.795 local terms energy: -229.959048 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -50.572 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -597.100524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.100524 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -187.650 Base-Backbone interact. energy: 0.257 local terms energy: -189.054050 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -451.325550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.325550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.325550 (E_RNA) where: Base-Base interactions energy: -259.809 where: short stacking energy: -131.930 Base-Backbone interact. energy: -0.027 local terms energy: -191.489456 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -30.712 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: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -361.705474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.705474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.705474 (E_RNA) where: Base-Base interactions energy: -209.458 where: short stacking energy: -92.692 Base-Backbone interact. energy: -1.094 local terms energy: -151.153764 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -3.494 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: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -231.343608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.343608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.343608 (E_RNA) where: Base-Base interactions energy: -94.942 where: short stacking energy: -75.175 Base-Backbone interact. energy: -0.242 local terms energy: -136.159300 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: 0.426 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: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -213.533447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.533447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.533447 (E_RNA) where: Base-Base interactions energy: -74.803 where: short stacking energy: -42.776 Base-Backbone interact. energy: 0.113 local terms energy: -138.843420 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: 4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -809.704595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.704595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.704595 (E_RNA) where: Base-Base interactions energy: -563.462 where: short stacking energy: -228.316 Base-Backbone interact. energy: -2.874 local terms energy: -243.368489 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -58.618 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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -789.906670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.906670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.906670 (E_RNA) where: Base-Base interactions energy: -541.532 where: short stacking energy: -238.823 Base-Backbone interact. energy: -1.794 local terms energy: -246.580384 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -68.956 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -729.746463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.746463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.746463 (E_RNA) where: Base-Base interactions energy: -484.252 where: short stacking energy: -224.544 Base-Backbone interact. energy: -1.740 local terms energy: -243.754253 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -710.771985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.771985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.771985 (E_RNA) where: Base-Base interactions energy: -472.113 where: short stacking energy: -220.322 Base-Backbone interact. energy: -1.799 local terms energy: -236.859624 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -641.023371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.023371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.023371 (E_RNA) where: Base-Base interactions energy: -442.177 where: short stacking energy: -191.946 Base-Backbone interact. energy: -0.743 local terms energy: -198.104015 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -596.973690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.973690 (E_RNA) where: Base-Base interactions energy: -411.250 where: short stacking energy: -170.166 Base-Backbone interact. energy: -1.142 local terms energy: -184.581379 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -30.380 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -456.584068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.584068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.584068 (E_RNA) where: Base-Base interactions energy: -270.999 where: short stacking energy: -144.973 Base-Backbone interact. energy: -1.605 local terms energy: -183.979864 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -23.109 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -419.223458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.223458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.223458 (E_RNA) where: Base-Base interactions energy: -235.117 where: short stacking energy: -120.707 Base-Backbone interact. energy: 0.491 local terms energy: -184.597299 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -34.235 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -216.465276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.465276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.465276 (E_RNA) where: Base-Base interactions energy: -91.471 where: short stacking energy: -65.603 Base-Backbone interact. energy: 0.013 local terms energy: -125.006977 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: 12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -206.460055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.460055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.460055 (E_RNA) where: Base-Base interactions energy: -78.658 where: short stacking energy: -63.872 Base-Backbone interact. energy: 4.779 local terms energy: -132.581671 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: 13.721 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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -827.568595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.568595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.568595 (E_RNA) where: Base-Base interactions energy: -590.549 where: short stacking energy: -231.548 Base-Backbone interact. energy: 1.438 local terms energy: -238.458208 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -790.743085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.743085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.743085 (E_RNA) where: Base-Base interactions energy: -544.192 where: short stacking energy: -236.842 Base-Backbone interact. energy: -1.875 local terms energy: -244.675356 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -71.486 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -737.105125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.105125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.105125 (E_RNA) where: Base-Base interactions energy: -492.635 where: short stacking energy: -237.854 Base-Backbone interact. energy: -0.615 local terms energy: -243.855124 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -682.926977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.926977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.926977 (E_RNA) where: Base-Base interactions energy: -465.063 where: short stacking energy: -201.964 Base-Backbone interact. energy: -1.291 local terms energy: -216.573664 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.768 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -692.504990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.504990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.504990 (E_RNA) where: Base-Base interactions energy: -483.014 where: short stacking energy: -191.062 Base-Backbone interact. energy: 1.862 local terms energy: -211.353045 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -614.008742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.008742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.008742 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -163.461 Base-Backbone interact. energy: -1.509 local terms energy: -220.488022 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -441.534337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.534337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.534337 (E_RNA) where: Base-Base interactions energy: -248.048 where: short stacking energy: -134.755 Base-Backbone interact. energy: -0.494 local terms energy: -192.991813 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -443.617760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.617760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.617760 (E_RNA) where: Base-Base interactions energy: -266.919 where: short stacking energy: -141.652 Base-Backbone interact. energy: -1.085 local terms energy: -175.613999 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -244.427206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.427206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.427206 (E_RNA) where: Base-Base interactions energy: -81.005 where: short stacking energy: -64.149 Base-Backbone interact. energy: -1.068 local terms energy: -162.354064 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -31.065 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -202.926215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.926215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.926215 (E_RNA) where: Base-Base interactions energy: -71.382 where: short stacking energy: -63.458 Base-Backbone interact. energy: -0.062 local terms energy: -131.481295 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: 10.576 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: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -834.483002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.483002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.483002 (E_RNA) where: Base-Base interactions energy: -585.161 where: short stacking energy: -226.835 Base-Backbone interact. energy: -2.067 local terms energy: -247.255793 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -799.022244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.022244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.022244 (E_RNA) where: Base-Base interactions energy: -535.912 where: short stacking energy: -227.057 Base-Backbone interact. energy: -2.122 local terms energy: -260.988118 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -39.624 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: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -770.351635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.351635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.351635 (E_RNA) where: Base-Base interactions energy: -505.724 where: short stacking energy: -241.927 Base-Backbone interact. energy: -1.330 local terms energy: -263.297700 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -76.133 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -724.567927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.567927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.567927 (E_RNA) where: Base-Base interactions energy: -503.128 where: short stacking energy: -219.074 Base-Backbone interact. energy: 0.528 local terms energy: -221.968343 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -55.410 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: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -663.634865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.634865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.634865 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -200.067 Base-Backbone interact. energy: -2.244 local terms energy: -222.655125 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -51.344 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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -612.965744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.965744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.965744 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.131 local terms energy: -199.983134 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -25.321 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -451.284185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.284185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.284185 (E_RNA) where: Base-Base interactions energy: -276.498 where: short stacking energy: -137.436 Base-Backbone interact. energy: 0.185 local terms energy: -174.971152 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -20.220 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -468.743337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.743337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.743337 (E_RNA) where: Base-Base interactions energy: -303.543 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.079 local terms energy: -165.121489 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -237.105038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.105038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.105038 (E_RNA) where: Base-Base interactions energy: -100.268 where: short stacking energy: -65.884 Base-Backbone interact. energy: 0.754 local terms energy: -137.590696 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: 10.406 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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -217.369552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.369552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.369552 (E_RNA) where: Base-Base interactions energy: -60.785 where: short stacking energy: -44.826 Base-Backbone interact. energy: 2.056 local terms energy: -158.640915 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: 6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -820.577000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.577000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.577000 (E_RNA) where: Base-Base interactions energy: -568.338 where: short stacking energy: -213.242 Base-Backbone interact. energy: -0.051 local terms energy: -252.188106 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -60.503 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: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -803.153807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.153807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.153807 (E_RNA) where: Base-Base interactions energy: -548.282 where: short stacking energy: -243.925 Base-Backbone interact. energy: -1.798 local terms energy: -253.073657 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -747.925771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.925771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.925771 (E_RNA) where: Base-Base interactions energy: -524.846 where: short stacking energy: -212.554 Base-Backbone interact. energy: -1.218 local terms energy: -221.861791 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -51.865 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -721.539761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.539761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.539761 (E_RNA) where: Base-Base interactions energy: -493.878 where: short stacking energy: -238.466 Base-Backbone interact. energy: -0.805 local terms energy: -226.856194 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -62.883 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: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -656.251568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.251568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.251568 (E_RNA) where: Base-Base interactions energy: -452.611 where: short stacking energy: -200.816 Base-Backbone interact. energy: 2.993 local terms energy: -206.633601 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -640.506626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.506626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.506626 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -194.576 Base-Backbone interact. energy: -0.690 local terms energy: -203.418691 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -429.528264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.528264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.528264 (E_RNA) where: Base-Base interactions energy: -243.374 where: short stacking energy: -130.604 Base-Backbone interact. energy: -1.095 local terms energy: -185.058752 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -497.953031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.953031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953031 (E_RNA) where: Base-Base interactions energy: -318.724 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.593 local terms energy: -178.635838 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -35.104 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: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -266.129748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.129748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.129748 (E_RNA) where: Base-Base interactions energy: -100.424 where: short stacking energy: -78.985 Base-Backbone interact. energy: -0.921 local terms energy: -164.783894 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -18.476 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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -199.433444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.433444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.433444 (E_RNA) where: Base-Base interactions energy: -79.097 where: short stacking energy: -60.388 Base-Backbone interact. energy: 2.611 local terms energy: -122.947111 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -825.239108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.239108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.239108 (E_RNA) where: Base-Base interactions energy: -593.384 where: short stacking energy: -221.158 Base-Backbone interact. energy: -0.930 local terms energy: -230.924742 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -795.867892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.867892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.867892 (E_RNA) where: Base-Base interactions energy: -546.749 where: short stacking energy: -243.858 Base-Backbone interact. energy: -0.060 local terms energy: -249.059383 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -758.544272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.544272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.544272 (E_RNA) where: Base-Base interactions energy: -523.338 where: short stacking energy: -203.823 Base-Backbone interact. energy: -1.792 local terms energy: -233.413566 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -35.237 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -719.187349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.187349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.187349 (E_RNA) where: Base-Base interactions energy: -485.318 where: short stacking energy: -199.799 Base-Backbone interact. energy: -1.222 local terms energy: -232.647139 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -56.076 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: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -672.722093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.722093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.722093 (E_RNA) where: Base-Base interactions energy: -451.660 where: short stacking energy: -192.205 Base-Backbone interact. energy: -0.779 local terms energy: -220.282458 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -614.093383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.093383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.093383 (E_RNA) where: Base-Base interactions energy: -407.136 where: short stacking energy: -173.588 Base-Backbone interact. energy: 1.184 local terms energy: -208.140761 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -46.420 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: 103 Temperature: 1.200000 Total energy: -452.058201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.058201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.058201 (E_RNA) where: Base-Base interactions energy: -271.112 where: short stacking energy: -142.968 Base-Backbone interact. energy: 0.185 local terms energy: -181.131480 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -27.178 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -423.136365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.136365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.136365 (E_RNA) where: Base-Base interactions energy: -255.521 where: short stacking energy: -130.175 Base-Backbone interact. energy: -1.345 local terms energy: -166.270553 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -211.676746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.676746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.676746 (E_RNA) where: Base-Base interactions energy: -77.478 where: short stacking energy: -63.371 Base-Backbone interact. energy: -0.436 local terms energy: -133.763253 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -3.695 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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -230.195831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.195831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.195831 (E_RNA) where: Base-Base interactions energy: -85.231 where: short stacking energy: -63.257 Base-Backbone interact. energy: -0.384 local terms energy: -144.580892 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: 3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -814.944961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.944961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.944961 (E_RNA) where: Base-Base interactions energy: -570.262 where: short stacking energy: -225.923 Base-Backbone interact. energy: 0.250 local terms energy: -244.932078 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -802.731637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.731637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.731637 (E_RNA) where: Base-Base interactions energy: -549.011 where: short stacking energy: -241.104 Base-Backbone interact. energy: -1.436 local terms energy: -252.284117 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -770.350420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.350420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.350420 (E_RNA) where: Base-Base interactions energy: -537.695 where: short stacking energy: -221.754 Base-Backbone interact. energy: -3.596 local terms energy: -229.058920 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -721.055619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.055619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.055619 (E_RNA) where: Base-Base interactions energy: -485.615 where: short stacking energy: -210.035 Base-Backbone interact. energy: -0.244 local terms energy: -235.196620 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -26.957 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -650.369500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.369500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.369500 (E_RNA) where: Base-Base interactions energy: -436.697 where: short stacking energy: -189.962 Base-Backbone interact. energy: -0.536 local terms energy: -213.136536 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -601.904648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.904648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904648 (E_RNA) where: Base-Base interactions energy: -407.914 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.714 local terms energy: -193.276050 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -520.387998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.387998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.387998 (E_RNA) where: Base-Base interactions energy: -318.870 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.333 local terms energy: -201.184831 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -459.010699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.010699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.010699 (E_RNA) where: Base-Base interactions energy: -273.688 where: short stacking energy: -129.484 Base-Backbone interact. energy: 0.075 local terms energy: -185.397510 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -254.172430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.172430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.172430 (E_RNA) where: Base-Base interactions energy: -104.905 where: short stacking energy: -93.042 Base-Backbone interact. energy: -0.379 local terms energy: -148.888516 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -200.521673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.521673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.521673 (E_RNA) where: Base-Base interactions energy: -77.464 where: short stacking energy: -65.172 Base-Backbone interact. energy: 1.127 local terms energy: -124.184699 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: 6.424 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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -820.500761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.500761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.500761 (E_RNA) where: Base-Base interactions energy: -565.034 where: short stacking energy: -219.037 Base-Backbone interact. energy: -1.147 local terms energy: -254.319243 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -64.624 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -827.494917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.494917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.494917 (E_RNA) where: Base-Base interactions energy: -562.947 where: short stacking energy: -243.065 Base-Backbone interact. energy: -1.710 local terms energy: -262.837793 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -66.848 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: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -753.780623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.780623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.780623 (E_RNA) where: Base-Base interactions energy: -525.327 where: short stacking energy: -229.466 Base-Backbone interact. energy: -2.082 local terms energy: -226.371654 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -724.559957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.559957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.559957 (E_RNA) where: Base-Base interactions energy: -495.033 where: short stacking energy: -220.704 Base-Backbone interact. energy: -0.758 local terms energy: -228.768898 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -58.144 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -661.062479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.062479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.062479 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -186.687 Base-Backbone interact. energy: -0.213 local terms energy: -215.698405 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -592.561041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561041 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -167.257 Base-Backbone interact. energy: 1.287 local terms energy: -182.304411 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -34.025 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -512.059602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.059602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.059602 (E_RNA) where: Base-Base interactions energy: -302.862 where: short stacking energy: -149.295 Base-Backbone interact. energy: -2.498 local terms energy: -206.699592 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -40.879 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: 105 Temperature: 1.250000 Total energy: -422.584424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.584424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.584424 (E_RNA) where: Base-Base interactions energy: -237.878 where: short stacking energy: -113.243 Base-Backbone interact. energy: -1.457 local terms energy: -183.248799 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -23.033 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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -224.417150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.417150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.417150 (E_RNA) where: Base-Base interactions energy: -89.686 where: short stacking energy: -68.391 Base-Backbone interact. energy: -0.416 local terms energy: -134.315306 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -26.554 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: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -226.177190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.177190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.177190 (E_RNA) where: Base-Base interactions energy: -91.867 where: short stacking energy: -49.593 Base-Backbone interact. energy: -1.855 local terms energy: -132.455476 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: 11.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -829.591904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.591904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.591904 (E_RNA) where: Base-Base interactions energy: -567.794 where: short stacking energy: -230.315 Base-Backbone interact. energy: -0.723 local terms energy: -261.074452 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -65.432 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -811.798474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.798474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.798474 (E_RNA) where: Base-Base interactions energy: -569.678 where: short stacking energy: -246.484 Base-Backbone interact. energy: -1.424 local terms energy: -240.696722 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -65.702 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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -740.760719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.760719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.760719 (E_RNA) where: Base-Base interactions energy: -503.362 where: short stacking energy: -213.348 Base-Backbone interact. energy: -0.529 local terms energy: -236.870206 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -721.621840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.621840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.621840 (E_RNA) where: Base-Base interactions energy: -483.375 where: short stacking energy: -209.789 Base-Backbone interact. energy: -1.058 local terms energy: -237.188685 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -607.121970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.121970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.121970 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -173.497 Base-Backbone interact. energy: 1.043 local terms energy: -212.976285 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -38.907 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: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -642.383474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.383474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.383474 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -177.968 Base-Backbone interact. energy: -0.347 local terms energy: -213.284396 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -51.295 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -507.499087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.499087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.499087 (E_RNA) where: Base-Base interactions energy: -322.891 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.678 local terms energy: -183.929765 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -29.671 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: 106 Temperature: 1.250000 Total energy: -404.389177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.389177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.389177 (E_RNA) where: Base-Base interactions energy: -233.655 where: short stacking energy: -108.900 Base-Backbone interact. energy: 0.245 local terms energy: -170.978526 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -240.444336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.444336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.444336 (E_RNA) where: Base-Base interactions energy: -107.284 where: short stacking energy: -77.172 Base-Backbone interact. energy: 0.266 local terms energy: -133.426713 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -0.925 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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -196.219510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.219510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.219510 (E_RNA) where: Base-Base interactions energy: -76.106 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.127 local terms energy: -119.986614 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: 14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -809.918828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.918828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.918828 (E_RNA) where: Base-Base interactions energy: -577.514 where: short stacking energy: -239.738 Base-Backbone interact. energy: -0.629 local terms energy: -231.775446 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -812.747707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.747707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.747707 (E_RNA) where: Base-Base interactions energy: -560.542 where: short stacking energy: -237.251 Base-Backbone interact. energy: -0.581 local terms energy: -251.625150 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -70.497 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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -754.464742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.464742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.464742 (E_RNA) where: Base-Base interactions energy: -517.260 where: short stacking energy: -222.778 Base-Backbone interact. energy: -0.931 local terms energy: -236.273299 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -64.577 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: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -715.267549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.267549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.267549 (E_RNA) where: Base-Base interactions energy: -480.048 where: short stacking energy: -206.597 Base-Backbone interact. energy: -1.455 local terms energy: -233.764645 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -58.018 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -610.207014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.207014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.207014 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -172.575 Base-Backbone interact. energy: 1.421 local terms energy: -207.987225 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -40.320 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: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -645.580482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.580482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.580482 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -201.621 Base-Backbone interact. energy: -0.117 local terms energy: -235.470357 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -63.122 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -520.069653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.069653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069653 (E_RNA) where: Base-Base interactions energy: -348.867 where: short stacking energy: -143.039 Base-Backbone interact. energy: 0.753 local terms energy: -171.955055 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -423.783060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.783060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.783060 (E_RNA) where: Base-Base interactions energy: -247.987 where: short stacking energy: -126.130 Base-Backbone interact. energy: -1.410 local terms energy: -174.385511 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -221.508097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.508097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.508097 (E_RNA) where: Base-Base interactions energy: -88.833 where: short stacking energy: -61.364 Base-Backbone interact. energy: 1.180 local terms energy: -133.854656 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -16.071 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: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -213.270028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.270028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.270028 (E_RNA) where: Base-Base interactions energy: -67.875 where: short stacking energy: -65.625 Base-Backbone interact. energy: -0.596 local terms energy: -144.799602 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -5.390 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: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -830.544757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.544757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.544757 (E_RNA) where: Base-Base interactions energy: -576.352 where: short stacking energy: -243.391 Base-Backbone interact. energy: -0.960 local terms energy: -253.232948 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -70.446 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -800.554282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.554282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.554282 (E_RNA) where: Base-Base interactions energy: -559.961 where: short stacking energy: -224.836 Base-Backbone interact. energy: -1.632 local terms energy: -238.960748 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -52.260 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -746.727172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.727172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.727172 (E_RNA) where: Base-Base interactions energy: -506.867 where: short stacking energy: -213.496 Base-Backbone interact. energy: -1.630 local terms energy: -238.230396 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -719.985885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.985885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.985885 (E_RNA) where: Base-Base interactions energy: -478.446 where: short stacking energy: -206.331 Base-Backbone interact. energy: -0.854 local terms energy: -240.685949 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -55.143 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -637.829558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.829558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.829558 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -190.821 Base-Backbone interact. energy: 0.018 local terms energy: -198.213037 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -35.770 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -623.000353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.000353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.000353 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -182.964 Base-Backbone interact. energy: -0.160 local terms energy: -204.887751 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -536.597044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.597044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.597044 (E_RNA) where: Base-Base interactions energy: -332.315 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.776 local terms energy: -203.505846 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -406.394319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.394319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.394319 (E_RNA) where: Base-Base interactions energy: -224.992 where: short stacking energy: -93.687 Base-Backbone interact. energy: -1.991 local terms energy: -179.410588 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -3.820 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: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -231.086857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.086857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.086857 (E_RNA) where: Base-Base interactions energy: -94.558 where: short stacking energy: -86.563 Base-Backbone interact. energy: -0.770 local terms energy: -135.758663 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -8.695 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -203.827792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.827792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.827792 (E_RNA) where: Base-Base interactions energy: -86.419 where: short stacking energy: -58.473 Base-Backbone interact. energy: -1.067 local terms energy: -116.342158 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: 4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -823.199179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.199179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.199179 (E_RNA) where: Base-Base interactions energy: -563.007 where: short stacking energy: -250.933 Base-Backbone interact. energy: -3.569 local terms energy: -256.622769 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -812.082359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.082359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.082359 (E_RNA) where: Base-Base interactions energy: -555.093 where: short stacking energy: -218.182 Base-Backbone interact. energy: -1.060 local terms energy: -255.929557 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -59.006 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -737.775017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.775017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.775017 (E_RNA) where: Base-Base interactions energy: -505.110 where: short stacking energy: -209.153 Base-Backbone interact. energy: 1.687 local terms energy: -234.352398 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -58.334 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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -722.048221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.048221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.048221 (E_RNA) where: Base-Base interactions energy: -493.099 where: short stacking energy: -224.341 Base-Backbone interact. energy: 0.684 local terms energy: -229.633642 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -62.292 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -625.736730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.736730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.736730 (E_RNA) where: Base-Base interactions energy: -413.796 where: short stacking energy: -197.747 Base-Backbone interact. energy: -0.795 local terms energy: -211.146017 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -52.823 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -642.436511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.436511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.436511 (E_RNA) where: Base-Base interactions energy: -410.645 where: short stacking energy: -203.433 Base-Backbone interact. energy: -1.143 local terms energy: -230.649405 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -55.353 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -533.142392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.142392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142392 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -154.866 Base-Backbone interact. energy: -1.787 local terms energy: -187.840626 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -34.540 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -424.260977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.260977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.260977 (E_RNA) where: Base-Base interactions energy: -252.079 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.877 local terms energy: -171.305082 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -19.569 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: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -239.019407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.019407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.019407 (E_RNA) where: Base-Base interactions energy: -89.967 where: short stacking energy: -73.428 Base-Backbone interact. energy: -1.848 local terms energy: -147.204161 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -1.410 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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -198.618380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.618380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.618380 (E_RNA) where: Base-Base interactions energy: -68.039 where: short stacking energy: -43.792 Base-Backbone interact. energy: -0.741 local terms energy: -129.838206 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: 4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -828.254250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.254250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.254250 (E_RNA) where: Base-Base interactions energy: -565.136 where: short stacking energy: -236.681 Base-Backbone interact. energy: -1.130 local terms energy: -261.988688 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -68.332 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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -831.199033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.199033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.199033 (E_RNA) where: Base-Base interactions energy: -573.999 where: short stacking energy: -261.715 Base-Backbone interact. energy: -2.490 local terms energy: -254.709762 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -71.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -777.312399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.312399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.312399 (E_RNA) where: Base-Base interactions energy: -548.960 where: short stacking energy: -226.433 Base-Backbone interact. energy: 1.455 local terms energy: -229.806808 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -59.140 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -733.700524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.700524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.700524 (E_RNA) where: Base-Base interactions energy: -487.092 where: short stacking energy: -226.655 Base-Backbone interact. energy: -0.270 local terms energy: -246.338121 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -644.323505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.323505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.323505 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -194.293 Base-Backbone interact. energy: -4.091 local terms energy: -215.987933 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -606.262250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.262250 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -191.870 Base-Backbone interact. energy: -1.885 local terms energy: -199.312006 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -42.069 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -553.587194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.587194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.587194 (E_RNA) where: Base-Base interactions energy: -358.551 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.504 local terms energy: -194.532869 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -418.875431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.875431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.875431 (E_RNA) where: Base-Base interactions energy: -235.810 where: short stacking energy: -113.737 Base-Backbone interact. energy: -0.500 local terms energy: -182.565899 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -13.794 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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -214.815483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.815483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.815483 (E_RNA) where: Base-Base interactions energy: -81.668 where: short stacking energy: -65.307 Base-Backbone interact. energy: 3.732 local terms energy: -136.879393 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -5.043 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -217.564696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.564696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.564696 (E_RNA) where: Base-Base interactions energy: -92.353 where: short stacking energy: -75.542 Base-Backbone interact. energy: 3.459 local terms energy: -128.670086 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -839.092047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.092047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.092047 (E_RNA) where: Base-Base interactions energy: -590.661 where: short stacking energy: -234.288 Base-Backbone interact. energy: -0.651 local terms energy: -247.780532 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -63.722 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -803.112104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.112104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.112104 (E_RNA) where: Base-Base interactions energy: -551.979 where: short stacking energy: -240.855 Base-Backbone interact. energy: 0.294 local terms energy: -251.427329 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -68.508 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -779.335745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.335745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.335745 (E_RNA) where: Base-Base interactions energy: -549.332 where: short stacking energy: -213.374 Base-Backbone interact. energy: 1.822 local terms energy: -231.825993 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -24.532 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -709.309273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.309273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.309273 (E_RNA) where: Base-Base interactions energy: -463.923 where: short stacking energy: -214.894 Base-Backbone interact. energy: -1.078 local terms energy: -244.309065 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -643.745932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.745932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.745932 (E_RNA) where: Base-Base interactions energy: -449.349 where: short stacking energy: -189.507 Base-Backbone interact. energy: -1.620 local terms energy: -192.776708 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -578.680058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.680058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680058 (E_RNA) where: Base-Base interactions energy: -380.438 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.151 local terms energy: -198.091601 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -558.986827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.986827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986827 (E_RNA) where: Base-Base interactions energy: -365.114 where: short stacking energy: -165.698 Base-Backbone interact. energy: -2.144 local terms energy: -191.728187 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -456.600602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.600602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.600602 (E_RNA) where: Base-Base interactions energy: -260.963 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.605 local terms energy: -195.031901 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -30.954 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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -233.085198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.085198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.085198 (E_RNA) where: Base-Base interactions energy: -87.202 where: short stacking energy: -53.973 Base-Backbone interact. energy: -1.683 local terms energy: -144.200659 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -211.240834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.240834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.240834 (E_RNA) where: Base-Base interactions energy: -69.640 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.325 local terms energy: -141.276519 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -825.650112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.650112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.650112 (E_RNA) where: Base-Base interactions energy: -576.441 where: short stacking energy: -254.461 Base-Backbone interact. energy: -0.926 local terms energy: -248.283421 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -68.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -814.700889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.700889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.700889 (E_RNA) where: Base-Base interactions energy: -556.583 where: short stacking energy: -227.242 Base-Backbone interact. energy: -0.510 local terms energy: -257.608537 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -784.393734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.393734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.393734 (E_RNA) where: Base-Base interactions energy: -554.554 where: short stacking energy: -213.125 Base-Backbone interact. energy: 0.383 local terms energy: -230.222093 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -709.806117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.806117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.806117 (E_RNA) where: Base-Base interactions energy: -466.379 where: short stacking energy: -203.599 Base-Backbone interact. energy: -2.987 local terms energy: -240.440469 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -630.596535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.596535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.596535 (E_RNA) where: Base-Base interactions energy: -409.843 where: short stacking energy: -180.220 Base-Backbone interact. energy: -0.683 local terms energy: -220.070931 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -53.398 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -628.941180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.941180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.941180 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -184.527 Base-Backbone interact. energy: 1.273 local terms energy: -223.590608 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -34.487 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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -551.136075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136075 (E_RNA) where: Base-Base interactions energy: -342.954 where: short stacking energy: -165.558 Base-Backbone interact. energy: -1.480 local terms energy: -206.702787 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -437.859843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.859843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.859843 (E_RNA) where: Base-Base interactions energy: -271.376 where: short stacking energy: -110.041 Base-Backbone interact. energy: 0.774 local terms energy: -167.257292 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -209.145346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.145346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.145346 (E_RNA) where: Base-Base interactions energy: -76.108 where: short stacking energy: -69.268 Base-Backbone interact. energy: -1.743 local terms energy: -131.294439 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: 9.460 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -203.821152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.821152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.821152 (E_RNA) where: Base-Base interactions energy: -73.163 where: short stacking energy: -43.921 Base-Backbone interact. energy: 0.525 local terms energy: -131.182994 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: 13.496 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: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -862.218902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.218902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.218902 (E_RNA) where: Base-Base interactions energy: -609.430 where: short stacking energy: -254.224 Base-Backbone interact. energy: -0.019 local terms energy: -252.769856 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -72.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -821.546653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.546653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.546653 (E_RNA) where: Base-Base interactions energy: -581.264 where: short stacking energy: -236.358 Base-Backbone interact. energy: -1.401 local terms energy: -238.881139 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -67.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -772.075177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.075177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.075177 (E_RNA) where: Base-Base interactions energy: -530.681 where: short stacking energy: -219.412 Base-Backbone interact. energy: 1.188 local terms energy: -242.582271 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -62.864 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -693.068651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.068651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.068651 (E_RNA) where: Base-Base interactions energy: -471.827 where: short stacking energy: -197.826 Base-Backbone interact. energy: -0.759 local terms energy: -220.482597 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -53.946 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -648.892370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.892370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.892370 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -178.878 Base-Backbone interact. energy: 0.237 local terms energy: -212.439762 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.056 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -637.682804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.682804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.682804 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -191.759 Base-Backbone interact. energy: -0.530 local terms energy: -207.710219 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -570.732394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.732394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732394 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -177.854 Base-Backbone interact. energy: -0.650 local terms energy: -186.557694 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -428.087518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.087518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.087518 (E_RNA) where: Base-Base interactions energy: -250.003 where: short stacking energy: -121.287 Base-Backbone interact. energy: 4.068 local terms energy: -182.152420 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -238.658932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.658932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.658932 (E_RNA) where: Base-Base interactions energy: -102.412 where: short stacking energy: -67.341 Base-Backbone interact. energy: -1.277 local terms energy: -134.970027 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -205.374027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.374027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.374027 (E_RNA) where: Base-Base interactions energy: -77.027 where: short stacking energy: -66.033 Base-Backbone interact. energy: 0.857 local terms energy: -129.203789 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -0.807 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: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -832.446179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.446179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.446179 (E_RNA) where: Base-Base interactions energy: -580.859 where: short stacking energy: -242.802 Base-Backbone interact. energy: -0.529 local terms energy: -251.058024 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -69.719 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -803.134208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.134208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.134208 (E_RNA) where: Base-Base interactions energy: -546.379 where: short stacking energy: -245.074 Base-Backbone interact. energy: -0.549 local terms energy: -256.206337 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -64.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -778.327288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.327288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.327288 (E_RNA) where: Base-Base interactions energy: -547.966 where: short stacking energy: -227.003 Base-Backbone interact. energy: 4.597 local terms energy: -234.957978 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -63.750 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: 114 Temperature: 1.050000 Total energy: -722.164854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.164854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.164854 (E_RNA) where: Base-Base interactions energy: -487.808 where: short stacking energy: -225.099 Base-Backbone interact. energy: 0.177 local terms energy: -234.534549 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -64.132 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -605.967898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.967898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.967898 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.809 local terms energy: -206.099974 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -48.101 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: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -655.742643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.742643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.742643 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -170.799 Base-Backbone interact. energy: -2.081 local terms energy: -208.576502 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -547.773024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.773024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.773024 (E_RNA) where: Base-Base interactions energy: -346.998 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.474 local terms energy: -200.301908 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -43.830 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: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -453.653277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.653277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.653277 (E_RNA) where: Base-Base interactions energy: -270.593 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.802 local terms energy: -182.258563 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -22.561 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: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -233.828812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.828812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.828812 (E_RNA) where: Base-Base interactions energy: -85.178 where: short stacking energy: -74.141 Base-Backbone interact. energy: 0.063 local terms energy: -148.713983 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -204.759935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.759935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.759935 (E_RNA) where: Base-Base interactions energy: -62.942 where: short stacking energy: -55.591 Base-Backbone interact. energy: 0.497 local terms energy: -142.315303 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: 1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -836.387399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.387399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.387399 (E_RNA) where: Base-Base interactions energy: -574.416 where: short stacking energy: -240.299 Base-Backbone interact. energy: -0.730 local terms energy: -261.241732 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -814.416403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.416403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.416403 (E_RNA) where: Base-Base interactions energy: -557.628 where: short stacking energy: -239.500 Base-Backbone interact. energy: -0.995 local terms energy: -255.793122 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -67.578 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -787.461098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.461098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.461098 (E_RNA) where: Base-Base interactions energy: -537.268 where: short stacking energy: -215.372 Base-Backbone interact. energy: 0.113 local terms energy: -250.306070 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -60.196 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -700.415082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.415082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.415082 (E_RNA) where: Base-Base interactions energy: -467.195 where: short stacking energy: -213.624 Base-Backbone interact. energy: 1.174 local terms energy: -234.394077 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -65.128 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -602.729300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.729300 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -181.473 Base-Backbone interact. energy: 1.422 local terms energy: -211.194708 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -627.465425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.465425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.465425 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -179.482 Base-Backbone interact. energy: -1.726 local terms energy: -196.591758 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -43.907 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -532.486672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.486672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.486672 (E_RNA) where: Base-Base interactions energy: -335.626 where: short stacking energy: -157.192 Base-Backbone interact. energy: 2.135 local terms energy: -198.995807 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -36.736 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: 115 Temperature: 1.250000 Total energy: -465.389412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.389412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.389412 (E_RNA) where: Base-Base interactions energy: -292.794 where: short stacking energy: -126.449 Base-Backbone interact. energy: 1.129 local terms energy: -173.724709 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -25.074 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -221.281854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.281854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.281854 (E_RNA) where: Base-Base interactions energy: -85.744 where: short stacking energy: -76.730 Base-Backbone interact. energy: -1.568 local terms energy: -133.969736 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -5.734 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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -212.715419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.715419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.715419 (E_RNA) where: Base-Base interactions energy: -88.579 where: short stacking energy: -74.151 Base-Backbone interact. energy: 5.260 local terms energy: -129.396964 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -836.959740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.959740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.959740 (E_RNA) where: Base-Base interactions energy: -591.896 where: short stacking energy: -248.952 Base-Backbone interact. energy: -1.841 local terms energy: -243.222449 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -65.788 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -806.990157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.990157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.990157 (E_RNA) where: Base-Base interactions energy: -566.832 where: short stacking energy: -248.583 Base-Backbone interact. energy: -0.045 local terms energy: -240.113538 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -745.478285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.478285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.478285 (E_RNA) where: Base-Base interactions energy: -523.357 where: short stacking energy: -219.155 Base-Backbone interact. energy: -0.883 local terms energy: -221.239159 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -57.009 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: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -701.904945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.904945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.904945 (E_RNA) where: Base-Base interactions energy: -473.426 where: short stacking energy: -213.717 Base-Backbone interact. energy: 0.602 local terms energy: -229.080844 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -641.564221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.564221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.564221 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -179.701 Base-Backbone interact. energy: -1.514 local terms energy: -215.499966 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -607.633203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.633203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.633203 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -181.612 Base-Backbone interact. energy: 1.585 local terms energy: -204.256314 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -523.430505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.430505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430505 (E_RNA) where: Base-Base interactions energy: -332.002 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.364 local terms energy: -191.064213 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -40.363 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -410.716413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.716413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.716413 (E_RNA) where: Base-Base interactions energy: -240.980 where: short stacking energy: -115.148 Base-Backbone interact. energy: -1.960 local terms energy: -167.776236 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -220.836304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.836304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.836304 (E_RNA) where: Base-Base interactions energy: -89.826 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.829 local terms energy: -130.181215 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: 1.038 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -202.224410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.224410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.224410 (E_RNA) where: Base-Base interactions energy: -61.727 where: short stacking energy: -53.699 Base-Backbone interact. energy: -0.654 local terms energy: -139.843037 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: 6.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -834.527193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.527193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.527193 (E_RNA) where: Base-Base interactions energy: -584.752 where: short stacking energy: -247.492 Base-Backbone interact. energy: -0.386 local terms energy: -249.389851 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -62.992 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: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -826.998265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.998265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.998265 (E_RNA) where: Base-Base interactions energy: -565.552 where: short stacking energy: -239.401 Base-Backbone interact. energy: -0.716 local terms energy: -260.730489 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -750.275100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.275100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.275100 (E_RNA) where: Base-Base interactions energy: -521.763 where: short stacking energy: -205.985 Base-Backbone interact. energy: -1.358 local terms energy: -227.153743 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -716.783215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.783215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.783215 (E_RNA) where: Base-Base interactions energy: -487.295 where: short stacking energy: -225.991 Base-Backbone interact. energy: -0.760 local terms energy: -228.728969 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -62.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -669.428542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.428542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.428542 (E_RNA) where: Base-Base interactions energy: -461.905 where: short stacking energy: -192.827 Base-Backbone interact. energy: -1.914 local terms energy: -205.608826 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -629.147405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.147405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.147405 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -175.956 Base-Backbone interact. energy: -0.573 local terms energy: -210.312729 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -434.308311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.308311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.308311 (E_RNA) where: Base-Base interactions energy: -250.684 where: short stacking energy: -126.336 Base-Backbone interact. energy: -1.999 local terms energy: -181.624803 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -451.133422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.133422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.133422 (E_RNA) where: Base-Base interactions energy: -284.401 where: short stacking energy: -144.678 Base-Backbone interact. energy: -0.722 local terms energy: -166.010310 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -211.786151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.786151 (E_RNA) where: Base-Base interactions energy: -82.026 where: short stacking energy: -67.457 Base-Backbone interact. energy: -0.276 local terms energy: -129.484527 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: 6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -212.708021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.708021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.708021 (E_RNA) where: Base-Base interactions energy: -89.242 where: short stacking energy: -61.339 Base-Backbone interact. energy: 4.976 local terms energy: -128.442416 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: 8.691 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -838.558964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.558964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.558964 (E_RNA) where: Base-Base interactions energy: -571.914 where: short stacking energy: -236.523 Base-Backbone interact. energy: -0.992 local terms energy: -265.653239 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -72.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -796.533680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.533680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.533680 (E_RNA) where: Base-Base interactions energy: -552.258 where: short stacking energy: -238.336 Base-Backbone interact. energy: -3.027 local terms energy: -241.249011 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -72.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -751.844085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.844085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.844085 (E_RNA) where: Base-Base interactions energy: -517.283 where: short stacking energy: -203.120 Base-Backbone interact. energy: 0.535 local terms energy: -235.096565 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -52.839 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: 118 Temperature: 1.050000 Total energy: -723.365200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.365200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.365200 (E_RNA) where: Base-Base interactions energy: -501.221 where: short stacking energy: -229.432 Base-Backbone interact. energy: -0.374 local terms energy: -221.769637 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -651.749706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.749706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.749706 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -181.922 Base-Backbone interact. energy: -0.931 local terms energy: -219.584329 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -42.789 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -630.966876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.966876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.966876 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -181.341 Base-Backbone interact. energy: -3.284 local terms energy: -209.213087 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -472.770395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.770395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.770395 (E_RNA) where: Base-Base interactions energy: -292.442 where: short stacking energy: -149.328 Base-Backbone interact. energy: -1.618 local terms energy: -178.710539 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -23.547 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -435.440426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.440426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.440426 (E_RNA) where: Base-Base interactions energy: -269.343 where: short stacking energy: -134.444 Base-Backbone interact. energy: -1.405 local terms energy: -164.692322 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -26.211 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: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -285.425206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.425206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.425206 (E_RNA) where: Base-Base interactions energy: -123.949 where: short stacking energy: -88.537 Base-Backbone interact. energy: -0.952 local terms energy: -160.524398 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -15.940 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: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -206.899055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.899055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.899055 (E_RNA) where: Base-Base interactions energy: -63.203 where: short stacking energy: -51.614 Base-Backbone interact. energy: 0.093 local terms energy: -143.788935 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: 2.910 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: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -827.023223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.023223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.023223 (E_RNA) where: Base-Base interactions energy: -574.361 where: short stacking energy: -244.080 Base-Backbone interact. energy: -1.874 local terms energy: -250.788589 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -801.948432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.948432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.948432 (E_RNA) where: Base-Base interactions energy: -542.893 where: short stacking energy: -242.729 Base-Backbone interact. energy: -0.658 local terms energy: -258.397561 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -68.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -778.835977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.835977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.835977 (E_RNA) where: Base-Base interactions energy: -548.276 where: short stacking energy: -220.585 Base-Backbone interact. energy: -0.740 local terms energy: -229.819591 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -57.224 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -738.797506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.797506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.797506 (E_RNA) where: Base-Base interactions energy: -506.476 where: short stacking energy: -227.851 Base-Backbone interact. energy: 0.076 local terms energy: -232.397519 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -56.585 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -653.175220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.175220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.175220 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -184.685 Base-Backbone interact. energy: -0.361 local terms energy: -215.566915 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -629.977882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.977882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.977882 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -185.132 Base-Backbone interact. energy: -0.673 local terms energy: -202.258125 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -42.750 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -483.406332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.406332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.406332 (E_RNA) where: Base-Base interactions energy: -290.713 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.829 local terms energy: -191.863963 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -414.759306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.759306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.759306 (E_RNA) where: Base-Base interactions energy: -252.304 where: short stacking energy: -127.787 Base-Backbone interact. energy: -2.288 local terms energy: -160.167653 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -23.150 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -284.572940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.572940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.572940 (E_RNA) where: Base-Base interactions energy: -132.728 where: short stacking energy: -82.966 Base-Backbone interact. energy: -0.788 local terms energy: -151.056960 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -224.065334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.065334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.065334 (E_RNA) where: Base-Base interactions energy: -116.857 where: short stacking energy: -89.226 Base-Backbone interact. energy: 1.794 local terms energy: -109.001846 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -816.213310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.213310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.213310 (E_RNA) where: Base-Base interactions energy: -578.654 where: short stacking energy: -243.588 Base-Backbone interact. energy: -0.744 local terms energy: -236.815899 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -795.617576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.617576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.617576 (E_RNA) where: Base-Base interactions energy: -549.264 where: short stacking energy: -224.888 Base-Backbone interact. energy: -1.330 local terms energy: -245.024052 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -778.598772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.598772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.598772 (E_RNA) where: Base-Base interactions energy: -539.682 where: short stacking energy: -222.189 Base-Backbone interact. energy: -0.500 local terms energy: -238.416189 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -732.063943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.063943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.063943 (E_RNA) where: Base-Base interactions energy: -489.966 where: short stacking energy: -225.292 Base-Backbone interact. energy: 0.368 local terms energy: -242.466693 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -66.714 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -666.592149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.592149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.592149 (E_RNA) where: Base-Base interactions energy: -445.157 where: short stacking energy: -179.611 Base-Backbone interact. energy: -0.175 local terms energy: -221.260531 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -46.650 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: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -640.161362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.161362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.161362 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -177.563 Base-Backbone interact. energy: 0.151 local terms energy: -211.512396 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -43.940 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: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -482.755869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.755869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.755869 (E_RNA) where: Base-Base interactions energy: -290.159 where: short stacking energy: -132.642 Base-Backbone interact. energy: -1.175 local terms energy: -191.422450 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -413.251985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.251985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.251985 (E_RNA) where: Base-Base interactions energy: -240.637 where: short stacking energy: -116.364 Base-Backbone interact. energy: 5.025 local terms energy: -177.640597 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -16.794 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -273.120798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.120798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.120798 (E_RNA) where: Base-Base interactions energy: -140.369 where: short stacking energy: -106.637 Base-Backbone interact. energy: 1.996 local terms energy: -134.747894 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -209.815079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.815079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.815079 (E_RNA) where: Base-Base interactions energy: -65.998 where: short stacking energy: -63.702 Base-Backbone interact. energy: 2.722 local terms energy: -146.538468 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -811.944301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.944301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.944301 (E_RNA) where: Base-Base interactions energy: -565.328 where: short stacking energy: -235.833 Base-Backbone interact. energy: -0.806 local terms energy: -245.810790 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -64.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -787.382027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.382027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.382027 (E_RNA) where: Base-Base interactions energy: -533.648 where: short stacking energy: -245.178 Base-Backbone interact. energy: -2.862 local terms energy: -250.871816 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -770.618343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.618343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.618343 (E_RNA) where: Base-Base interactions energy: -541.570 where: short stacking energy: -210.067 Base-Backbone interact. energy: -1.460 local terms energy: -227.588748 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -60.062 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -710.115475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.115475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.115475 (E_RNA) where: Base-Base interactions energy: -481.692 where: short stacking energy: -204.306 Base-Backbone interact. energy: 0.825 local terms energy: -229.247910 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -26.512 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -650.909342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.909342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.909342 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -177.621 Base-Backbone interact. energy: -2.375 local terms energy: -219.104251 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -638.912357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.912357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.912357 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -192.565 Base-Backbone interact. energy: -1.482 local terms energy: -201.426082 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -520.330983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.330983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.330983 (E_RNA) where: Base-Base interactions energy: -320.383 where: short stacking energy: -140.387 Base-Backbone interact. energy: -1.931 local terms energy: -198.016567 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -28.183 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -411.854671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.854671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.854671 (E_RNA) where: Base-Base interactions energy: -259.155 where: short stacking energy: -124.611 Base-Backbone interact. energy: 1.307 local terms energy: -154.007418 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -288.248760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.248760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.248760 (E_RNA) where: Base-Base interactions energy: -137.379 where: short stacking energy: -78.123 Base-Backbone interact. energy: -0.329 local terms energy: -150.540997 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -7.166 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: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -210.439865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.439865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.439865 (E_RNA) where: Base-Base interactions energy: -71.427 where: short stacking energy: -64.949 Base-Backbone interact. energy: -1.407 local terms energy: -137.605263 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -831.113623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.113623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.113623 (E_RNA) where: Base-Base interactions energy: -570.356 where: short stacking energy: -236.183 Base-Backbone interact. energy: -1.182 local terms energy: -259.576476 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -790.954981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.954981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.954981 (E_RNA) where: Base-Base interactions energy: -535.574 where: short stacking energy: -247.853 Base-Backbone interact. energy: 1.082 local terms energy: -256.462949 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -71.912 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -782.348826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.348826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.348826 (E_RNA) where: Base-Base interactions energy: -532.665 where: short stacking energy: -215.096 Base-Backbone interact. energy: -1.580 local terms energy: -248.104011 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -60.340 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -710.356439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.356439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.356439 (E_RNA) where: Base-Base interactions energy: -488.431 where: short stacking energy: -202.789 Base-Backbone interact. energy: -1.030 local terms energy: -220.895371 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -708.494285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.494285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.494285 (E_RNA) where: Base-Base interactions energy: -485.474 where: short stacking energy: -207.111 Base-Backbone interact. energy: 0.602 local terms energy: -223.621749 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -632.994586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.994586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.994586 (E_RNA) where: Base-Base interactions energy: -419.369 where: short stacking energy: -167.812 Base-Backbone interact. energy: -1.331 local terms energy: -212.294658 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -505.765121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.765121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.765121 (E_RNA) where: Base-Base interactions energy: -305.077 where: short stacking energy: -162.196 Base-Backbone interact. energy: 0.295 local terms energy: -200.982897 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -450.946458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.946458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.946458 (E_RNA) where: Base-Base interactions energy: -263.600 where: short stacking energy: -137.522 Base-Backbone interact. energy: -0.404 local terms energy: -186.941687 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -259.221126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.221126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.221126 (E_RNA) where: Base-Base interactions energy: -97.283 where: short stacking energy: -77.647 Base-Backbone interact. energy: -0.543 local terms energy: -161.395517 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -203.034649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.034649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.034649 (E_RNA) where: Base-Base interactions energy: -63.277 where: short stacking energy: -56.904 Base-Backbone interact. energy: 0.452 local terms energy: -140.209569 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -31.235 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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -836.980453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.980453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.980453 (E_RNA) where: Base-Base interactions energy: -584.271 where: short stacking energy: -224.821 Base-Backbone interact. energy: 0.561 local terms energy: -253.269976 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -64.833 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -795.920779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.920779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.920779 (E_RNA) where: Base-Base interactions energy: -540.383 where: short stacking energy: -238.446 Base-Backbone interact. energy: -0.817 local terms energy: -254.720474 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -31.554 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -774.249365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.249365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.249365 (E_RNA) where: Base-Base interactions energy: -529.457 where: short stacking energy: -210.989 Base-Backbone interact. energy: 2.784 local terms energy: -247.575744 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -69.864 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: 123 Temperature: 1.050000 Total energy: -736.865318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.865318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.865318 (E_RNA) where: Base-Base interactions energy: -505.553 where: short stacking energy: -214.184 Base-Backbone interact. energy: -0.726 local terms energy: -230.586053 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -713.330438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.330438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.330438 (E_RNA) where: Base-Base interactions energy: -493.880 where: short stacking energy: -202.243 Base-Backbone interact. energy: -1.587 local terms energy: -217.863495 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -54.977 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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -611.535926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.535926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.535926 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -174.861 Base-Backbone interact. energy: 0.214 local terms energy: -205.403406 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -46.523 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: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -481.107558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.107558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.107558 (E_RNA) where: Base-Base interactions energy: -284.209 where: short stacking energy: -124.525 Base-Backbone interact. energy: 1.314 local terms energy: -198.212305 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -434.914404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.914404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.914404 (E_RNA) where: Base-Base interactions energy: -247.478 where: short stacking energy: -126.053 Base-Backbone interact. energy: -1.549 local terms energy: -185.887080 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -32.599 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -235.472941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.472941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.472941 (E_RNA) where: Base-Base interactions energy: -96.120 where: short stacking energy: -66.176 Base-Backbone interact. energy: 1.380 local terms energy: -140.732647 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -208.558390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.558390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.558390 (E_RNA) where: Base-Base interactions energy: -71.106 where: short stacking energy: -51.048 Base-Backbone interact. energy: -1.553 local terms energy: -135.899328 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -19.255 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -830.278852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.278852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.278852 (E_RNA) where: Base-Base interactions energy: -583.206 where: short stacking energy: -229.065 Base-Backbone interact. energy: -1.162 local terms energy: -245.910994 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -63.884 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -806.181155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.181155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.181155 (E_RNA) where: Base-Base interactions energy: -561.161 where: short stacking energy: -239.005 Base-Backbone interact. energy: -1.833 local terms energy: -243.187818 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -770.451406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.451406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.451406 (E_RNA) where: Base-Base interactions energy: -532.380 where: short stacking energy: -211.493 Base-Backbone interact. energy: -1.215 local terms energy: -236.855837 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -32.523 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: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -710.413950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.413950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.413950 (E_RNA) where: Base-Base interactions energy: -474.887 where: short stacking energy: -194.433 Base-Backbone interact. energy: -0.493 local terms energy: -235.033200 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -36.348 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: 124 Temperature: 1.100000 Total energy: -701.265768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.265768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.265768 (E_RNA) where: Base-Base interactions energy: -486.472 where: short stacking energy: -227.597 Base-Backbone interact. energy: -0.408 local terms energy: -214.386347 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -621.344430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.344430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.344430 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -175.613 Base-Backbone interact. energy: -1.992 local terms energy: -190.721895 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -40.140 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -490.086274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.086274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.086274 (E_RNA) where: Base-Base interactions energy: -314.499 where: short stacking energy: -151.332 Base-Backbone interact. energy: -1.344 local terms energy: -174.243058 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -406.653400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.653400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.653400 (E_RNA) where: Base-Base interactions energy: -247.815 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.487 local terms energy: -158.351167 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -214.230717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.230717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.230717 (E_RNA) where: Base-Base interactions energy: -80.513 where: short stacking energy: -76.139 Base-Backbone interact. energy: -0.301 local terms energy: -133.416416 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -212.797591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.797591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.797591 (E_RNA) where: Base-Base interactions energy: -90.033 where: short stacking energy: -50.632 Base-Backbone interact. energy: -0.235 local terms energy: -122.529621 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -821.957807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.957807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.957807 (E_RNA) where: Base-Base interactions energy: -572.928 where: short stacking energy: -231.765 Base-Backbone interact. energy: -0.722 local terms energy: -248.308116 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -33.824 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: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -815.104316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.104316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.104316 (E_RNA) where: Base-Base interactions energy: -564.025 where: short stacking energy: -234.325 Base-Backbone interact. energy: 0.059 local terms energy: -251.138231 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -70.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -766.540743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.540743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.540743 (E_RNA) where: Base-Base interactions energy: -536.165 where: short stacking energy: -215.126 Base-Backbone interact. energy: -0.942 local terms energy: -229.434078 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -739.034477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.034477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.034477 (E_RNA) where: Base-Base interactions energy: -499.456 where: short stacking energy: -216.135 Base-Backbone interact. energy: -0.653 local terms energy: -238.926089 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -687.838587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.838587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.838587 (E_RNA) where: Base-Base interactions energy: -469.792 where: short stacking energy: -195.195 Base-Backbone interact. energy: -0.861 local terms energy: -217.186052 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -45.323 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: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -584.244677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.244677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.244677 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -178.949 Base-Backbone interact. energy: -1.172 local terms energy: -191.621294 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -527.580282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.580282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580282 (E_RNA) where: Base-Base interactions energy: -334.869 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.730 local terms energy: -191.980970 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -389.683439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.683439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.683439 (E_RNA) where: Base-Base interactions energy: -235.225 where: short stacking energy: -128.949 Base-Backbone interact. energy: -1.445 local terms energy: -153.013642 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -30.897 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -260.415574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.415574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.415574 (E_RNA) where: Base-Base interactions energy: -102.974 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.893 local terms energy: -156.548561 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: 1.744 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -211.778697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.778697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.778697 (E_RNA) where: Base-Base interactions energy: -66.390 where: short stacking energy: -52.721 Base-Backbone interact. energy: -0.617 local terms energy: -144.771402 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: 0.224 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -819.096732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.096732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.096732 (E_RNA) where: Base-Base interactions energy: -567.452 where: short stacking energy: -219.900 Base-Backbone interact. energy: -1.800 local terms energy: -249.843999 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -796.662404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.662404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.662404 (E_RNA) where: Base-Base interactions energy: -545.851 where: short stacking energy: -241.935 Base-Backbone interact. energy: -0.090 local terms energy: -250.721021 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -762.654144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.654144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.654144 (E_RNA) where: Base-Base interactions energy: -534.588 where: short stacking energy: -209.969 Base-Backbone interact. energy: -1.146 local terms energy: -226.921103 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -55.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -726.810050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.810050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.810050 (E_RNA) where: Base-Base interactions energy: -507.588 where: short stacking energy: -238.495 Base-Backbone interact. energy: -2.153 local terms energy: -217.069163 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -65.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -676.291429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.291429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.291429 (E_RNA) where: Base-Base interactions energy: -448.294 where: short stacking energy: -202.777 Base-Backbone interact. energy: -0.674 local terms energy: -227.323105 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -602.443038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.443038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443038 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.370 local terms energy: -193.603812 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -535.800748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.800748 (E_RNA) where: Base-Base interactions energy: -340.158 where: short stacking energy: -152.988 Base-Backbone interact. energy: 0.145 local terms energy: -195.787643 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -398.456378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.456378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.456378 (E_RNA) where: Base-Base interactions energy: -224.990 where: short stacking energy: -111.317 Base-Backbone interact. energy: -0.028 local terms energy: -173.438031 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -272.618748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.618748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.618748 (E_RNA) where: Base-Base interactions energy: -129.264 where: short stacking energy: -78.822 Base-Backbone interact. energy: -0.288 local terms energy: -143.067226 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -2.014 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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -218.612037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.612037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.612037 (E_RNA) where: Base-Base interactions energy: -97.786 where: short stacking energy: -47.522 Base-Backbone interact. energy: 3.957 local terms energy: -124.783249 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: 5.555 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -821.307547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.307547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.307547 (E_RNA) where: Base-Base interactions energy: -564.857 where: short stacking energy: -246.262 Base-Backbone interact. energy: -0.727 local terms energy: -255.723010 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -806.770024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.770024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.770024 (E_RNA) where: Base-Base interactions energy: -536.814 where: short stacking energy: -243.553 Base-Backbone interact. energy: -1.008 local terms energy: -268.947695 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -73.550 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: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -762.508402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.508402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.508402 (E_RNA) where: Base-Base interactions energy: -520.113 where: short stacking energy: -206.351 Base-Backbone interact. energy: -0.385 local terms energy: -242.011134 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -60.046 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -707.726103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.726103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.726103 (E_RNA) where: Base-Base interactions energy: -496.553 where: short stacking energy: -229.137 Base-Backbone interact. energy: 0.354 local terms energy: -211.526464 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -26.604 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -670.336973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.336973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.336973 (E_RNA) where: Base-Base interactions energy: -464.240 where: short stacking energy: -191.719 Base-Backbone interact. energy: 0.832 local terms energy: -206.928286 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -53.437 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -632.565093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.565093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.565093 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -196.282 Base-Backbone interact. energy: -1.074 local terms energy: -209.774048 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -58.723 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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -507.047159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.047159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.047159 (E_RNA) where: Base-Base interactions energy: -318.203 where: short stacking energy: -145.028 Base-Backbone interact. energy: 0.411 local terms energy: -189.254872 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -28.522 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -385.882302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.882302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.882302 (E_RNA) where: Base-Base interactions energy: -223.697 where: short stacking energy: -120.657 Base-Backbone interact. energy: -0.651 local terms energy: -161.534224 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -21.100 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -239.032075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.032075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.032075 (E_RNA) where: Base-Base interactions energy: -128.177 where: short stacking energy: -57.716 Base-Backbone interact. energy: 0.607 local terms energy: -111.461343 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: 11.179 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -206.962512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.962512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.962512 (E_RNA) where: Base-Base interactions energy: -74.465 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.435 local terms energy: -132.061857 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: 10.711 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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -836.460792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.460792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.460792 (E_RNA) where: Base-Base interactions energy: -584.715 where: short stacking energy: -244.491 Base-Backbone interact. energy: -1.006 local terms energy: -250.739701 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -34.368 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -802.054209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.054209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.054209 (E_RNA) where: Base-Base interactions energy: -539.325 where: short stacking energy: -238.688 Base-Backbone interact. energy: -1.646 local terms energy: -261.083685 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -727.991499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.991499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.991499 (E_RNA) where: Base-Base interactions energy: -502.618 where: short stacking energy: -204.372 Base-Backbone interact. energy: 2.341 local terms energy: -227.715100 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -726.975882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.975882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.975882 (E_RNA) where: Base-Base interactions energy: -486.514 where: short stacking energy: -207.751 Base-Backbone interact. energy: -2.088 local terms energy: -238.374608 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -683.707858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.707858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.707858 (E_RNA) where: Base-Base interactions energy: -468.275 where: short stacking energy: -199.777 Base-Backbone interact. energy: -1.313 local terms energy: -214.119801 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -49.816 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -630.347897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.347897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.347897 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -195.655 Base-Backbone interact. energy: -0.964 local terms energy: -217.727333 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -29.611 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: 128 Temperature: 1.200000 Total energy: -495.744881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.744881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.744881 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -144.972 Base-Backbone interact. energy: 1.232 local terms energy: -189.168715 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -30.769 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -454.866607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.866607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.866607 (E_RNA) where: Base-Base interactions energy: -274.044 where: short stacking energy: -146.451 Base-Backbone interact. energy: -2.516 local terms energy: -178.306716 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -228.516447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.516447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.516447 (E_RNA) where: Base-Base interactions energy: -87.981 where: short stacking energy: -61.870 Base-Backbone interact. energy: 1.032 local terms energy: -141.567337 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -22.426 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -212.021295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.021295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.021295 (E_RNA) where: Base-Base interactions energy: -84.231 where: short stacking energy: -67.953 Base-Backbone interact. energy: 0.148 local terms energy: -127.938833 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: 1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -835.822869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.822869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.822869 (E_RNA) where: Base-Base interactions energy: -590.786 where: short stacking energy: -250.161 Base-Backbone interact. energy: -0.193 local terms energy: -244.844440 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -783.605516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.605516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.605516 (E_RNA) where: Base-Base interactions energy: -532.721 where: short stacking energy: -239.203 Base-Backbone interact. energy: 0.035 local terms energy: -250.919178 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -760.962939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.962939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.962939 (E_RNA) where: Base-Base interactions energy: -526.284 where: short stacking energy: -223.918 Base-Backbone interact. energy: -0.790 local terms energy: -233.888481 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -57.911 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -709.536487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.536487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.536487 (E_RNA) where: Base-Base interactions energy: -479.529 where: short stacking energy: -203.769 Base-Backbone interact. energy: -2.247 local terms energy: -227.760074 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -63.510 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -686.142169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.142169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.142169 (E_RNA) where: Base-Base interactions energy: -469.241 where: short stacking energy: -197.162 Base-Backbone interact. energy: -1.072 local terms energy: -215.829427 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -47.115 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: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -610.394542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.394542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.394542 (E_RNA) where: Base-Base interactions energy: -400.479 where: short stacking energy: -173.522 Base-Backbone interact. energy: 2.270 local terms energy: -212.185908 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -504.946631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.946631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.946631 (E_RNA) where: Base-Base interactions energy: -332.945 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.149 local terms energy: -171.852999 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -35.300 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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -447.311036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.311036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.311036 (E_RNA) where: Base-Base interactions energy: -257.132 where: short stacking energy: -133.912 Base-Backbone interact. energy: -0.310 local terms energy: -189.869624 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -270.306228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.306228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.306228 (E_RNA) where: Base-Base interactions energy: -124.472 where: short stacking energy: -74.136 Base-Backbone interact. energy: -1.253 local terms energy: -144.580427 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: 5.737 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -220.088691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.088691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.088691 (E_RNA) where: Base-Base interactions energy: -86.473 where: short stacking energy: -77.523 Base-Backbone interact. energy: -1.639 local terms energy: -131.976943 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -1.656 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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -821.863946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.863946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.863946 (E_RNA) where: Base-Base interactions energy: -573.381 where: short stacking energy: -235.830 Base-Backbone interact. energy: -1.097 local terms energy: -247.385715 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -798.231139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.231139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.231139 (E_RNA) where: Base-Base interactions energy: -538.735 where: short stacking energy: -242.346 Base-Backbone interact. energy: -0.839 local terms energy: -258.656807 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -70.556 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -778.312919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.312919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.312919 (E_RNA) where: Base-Base interactions energy: -539.354 where: short stacking energy: -214.824 Base-Backbone interact. energy: 0.825 local terms energy: -239.784254 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -59.885 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -671.238073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.238073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.238073 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -211.272 Base-Backbone interact. energy: -0.573 local terms energy: -230.894217 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -61.951 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -695.160277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.160277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.160277 (E_RNA) where: Base-Base interactions energy: -476.279 where: short stacking energy: -207.520 Base-Backbone interact. energy: -0.350 local terms energy: -218.531092 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -607.419215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.419215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.419215 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -189.821 Base-Backbone interact. energy: -1.727 local terms energy: -211.039539 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -38.992 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -503.238606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.238606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.238606 (E_RNA) where: Base-Base interactions energy: -317.023 where: short stacking energy: -149.175 Base-Backbone interact. energy: -1.856 local terms energy: -184.359281 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -423.217394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.217394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.217394 (E_RNA) where: Base-Base interactions energy: -263.496 where: short stacking energy: -117.484 Base-Backbone interact. energy: -1.337 local terms energy: -158.384583 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -13.650 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: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -225.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.391039 (E_RNA) where: Base-Base interactions energy: -105.363 where: short stacking energy: -84.967 Base-Backbone interact. energy: -0.508 local terms energy: -119.519510 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -292.784093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.784093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.784093 (E_RNA) where: Base-Base interactions energy: -170.594 where: short stacking energy: -93.039 Base-Backbone interact. energy: -0.429 local terms energy: -121.760762 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -4.500 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -814.187671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.187671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.187671 (E_RNA) where: Base-Base interactions energy: -550.377 where: short stacking energy: -245.260 Base-Backbone interact. energy: -1.678 local terms energy: -262.132579 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -797.124446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.124446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.124446 (E_RNA) where: Base-Base interactions energy: -541.757 where: short stacking energy: -246.217 Base-Backbone interact. energy: -1.976 local terms energy: -253.391334 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -70.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -750.730731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.730731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.730731 (E_RNA) where: Base-Base interactions energy: -521.074 where: short stacking energy: -212.132 Base-Backbone interact. energy: -0.799 local terms energy: -228.857287 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -62.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -700.072406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.072406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.072406 (E_RNA) where: Base-Base interactions energy: -467.541 where: short stacking energy: -214.263 Base-Backbone interact. energy: -0.431 local terms energy: -232.100912 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -54.932 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -666.601685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.601685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.601685 (E_RNA) where: Base-Base interactions energy: -438.179 where: short stacking energy: -208.642 Base-Backbone interact. energy: -0.252 local terms energy: -228.170890 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -58.232 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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -611.466617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.466617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.466617 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.572 local terms energy: -207.792667 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -43.627 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -510.033064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.033064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.033064 (E_RNA) where: Base-Base interactions energy: -302.794 where: short stacking energy: -145.193 Base-Backbone interact. energy: -1.929 local terms energy: -205.310073 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -427.054630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.054630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054630 (E_RNA) where: Base-Base interactions energy: -261.072 where: short stacking energy: -114.804 Base-Backbone interact. energy: -0.159 local terms energy: -165.823832 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -22.264 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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -218.203774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.203774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.203774 (E_RNA) where: Base-Base interactions energy: -89.629 where: short stacking energy: -72.130 Base-Backbone interact. energy: 0.609 local terms energy: -129.183401 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: 1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -315.321271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.321271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.321271 (E_RNA) where: Base-Base interactions energy: -159.692 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.212 local terms energy: -155.417022 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -7.912 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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -812.887581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.887581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.887581 (E_RNA) where: Base-Base interactions energy: -565.493 where: short stacking energy: -232.354 Base-Backbone interact. energy: -1.187 local terms energy: -246.208376 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -35.225 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: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -813.250914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.250914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.250914 (E_RNA) where: Base-Base interactions energy: -548.482 where: short stacking energy: -238.774 Base-Backbone interact. energy: -1.125 local terms energy: -263.644387 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -68.814 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: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -763.258430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.258430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.258430 (E_RNA) where: Base-Base interactions energy: -528.030 where: short stacking energy: -216.943 Base-Backbone interact. energy: -1.384 local terms energy: -233.844070 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -707.001796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.001796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.001796 (E_RNA) where: Base-Base interactions energy: -494.389 where: short stacking energy: -199.674 Base-Backbone interact. energy: -1.044 local terms energy: -211.569431 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -653.907334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.907334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.907334 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -189.269 Base-Backbone interact. energy: 0.238 local terms energy: -214.088056 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -663.289431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.289431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.289431 (E_RNA) where: Base-Base interactions energy: -462.436 where: short stacking energy: -204.885 Base-Backbone interact. energy: -2.033 local terms energy: -198.819723 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -488.651191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.651191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.651191 (E_RNA) where: Base-Base interactions energy: -305.273 where: short stacking energy: -150.010 Base-Backbone interact. energy: -1.743 local terms energy: -181.635520 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -22.107 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: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -414.779109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.779109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.779109 (E_RNA) where: Base-Base interactions energy: -225.401 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.374 local terms energy: -189.004756 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -274.132525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.132525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.132525 (E_RNA) where: Base-Base interactions energy: -125.439 where: short stacking energy: -81.093 Base-Backbone interact. energy: -0.091 local terms energy: -148.602784 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -3.063 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -212.771705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.771705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.771705 (E_RNA) where: Base-Base interactions energy: -55.463 where: short stacking energy: -46.266 Base-Backbone interact. energy: -0.640 local terms energy: -156.668392 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -1.512 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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -801.111328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.111328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.111328 (E_RNA) where: Base-Base interactions energy: -559.747 where: short stacking energy: -229.525 Base-Backbone interact. energy: -2.506 local terms energy: -238.858923 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -63.548 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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -827.335984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.335984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.335984 (E_RNA) where: Base-Base interactions energy: -567.364 where: short stacking energy: -245.974 Base-Backbone interact. energy: -3.659 local terms energy: -256.312390 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -69.206 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -780.890324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.890324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.890324 (E_RNA) where: Base-Base interactions energy: -539.078 where: short stacking energy: -231.018 Base-Backbone interact. energy: -1.525 local terms energy: -240.286663 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -702.030102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.030102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.030102 (E_RNA) where: Base-Base interactions energy: -485.420 where: short stacking energy: -209.433 Base-Backbone interact. energy: 1.945 local terms energy: -218.555186 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -638.357968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.357968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.357968 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -179.602 Base-Backbone interact. energy: -1.137 local terms energy: -218.974635 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -44.939 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -650.178538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.178538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.178538 (E_RNA) where: Base-Base interactions energy: -446.472 where: short stacking energy: -205.670 Base-Backbone interact. energy: -0.724 local terms energy: -202.982320 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -493.019753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.019753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.019753 (E_RNA) where: Base-Base interactions energy: -310.286 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.611 local terms energy: -182.123042 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -33.447 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -435.930771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.930771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.930771 (E_RNA) where: Base-Base interactions energy: -271.632 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.986 local terms energy: -163.312712 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -290.790024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.790024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.790024 (E_RNA) where: Base-Base interactions energy: -135.902 where: short stacking energy: -100.356 Base-Backbone interact. energy: -1.074 local terms energy: -153.813996 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -220.244332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.244332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.244332 (E_RNA) where: Base-Base interactions energy: -96.263 where: short stacking energy: -60.060 Base-Backbone interact. energy: -0.386 local terms energy: -123.594562 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: 8.860 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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -846.907974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.907974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.907974 (E_RNA) where: Base-Base interactions energy: -578.474 where: short stacking energy: -257.409 Base-Backbone interact. energy: -1.681 local terms energy: -266.753476 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -76.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -814.289609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.289609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.289609 (E_RNA) where: Base-Base interactions energy: -560.825 where: short stacking energy: -231.589 Base-Backbone interact. energy: -0.725 local terms energy: -252.739647 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -64.379 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -779.185764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.185764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.185764 (E_RNA) where: Base-Base interactions energy: -537.707 where: short stacking energy: -215.918 Base-Backbone interact. energy: 1.432 local terms energy: -242.910615 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -57.738 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -681.602562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.602562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.602562 (E_RNA) where: Base-Base interactions energy: -464.003 where: short stacking energy: -203.976 Base-Backbone interact. energy: 0.291 local terms energy: -217.890778 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -655.064264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.064264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.064264 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -192.345 Base-Backbone interact. energy: -3.398 local terms energy: -207.200384 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -658.766188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.766188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.766188 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -190.795 Base-Backbone interact. energy: -0.027 local terms energy: -224.095460 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -31.204 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: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -484.635088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.635088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.635088 (E_RNA) where: Base-Base interactions energy: -302.325 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.690 local terms energy: -181.620254 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -34.050 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -451.794421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.794421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.794421 (E_RNA) where: Base-Base interactions energy: -279.834 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.441 local terms energy: -171.519532 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -290.529499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.529499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.529499 (E_RNA) where: Base-Base interactions energy: -145.726 where: short stacking energy: -91.951 Base-Backbone interact. energy: -0.515 local terms energy: -144.288348 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -219.942148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.942148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.942148 (E_RNA) where: Base-Base interactions energy: -77.964 where: short stacking energy: -51.077 Base-Backbone interact. energy: -1.008 local terms energy: -140.970113 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: 6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -834.436597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.436597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.436597 (E_RNA) where: Base-Base interactions energy: -575.154 where: short stacking energy: -249.072 Base-Backbone interact. energy: -1.674 local terms energy: -257.608820 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -71.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -816.738500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.738500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.738500 (E_RNA) where: Base-Base interactions energy: -559.317 where: short stacking energy: -228.499 Base-Backbone interact. energy: -1.457 local terms energy: -255.964463 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -69.196 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -753.664929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.664929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.664929 (E_RNA) where: Base-Base interactions energy: -516.992 where: short stacking energy: -222.119 Base-Backbone interact. energy: -0.790 local terms energy: -235.883083 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -32.961 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: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -672.678570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.678570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.678570 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -190.222 Base-Backbone interact. energy: 0.980 local terms energy: -238.583931 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -50.492 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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -709.472078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.472078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.472078 (E_RNA) where: Base-Base interactions energy: -490.317 where: short stacking energy: -207.592 Base-Backbone interact. energy: -0.376 local terms energy: -218.779238 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -32.809 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -625.063746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.063746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.063746 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -190.991 Base-Backbone interact. energy: -1.684 local terms energy: -190.226836 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -44.265 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -516.073005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.073005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.073005 (E_RNA) where: Base-Base interactions energy: -325.842 where: short stacking energy: -150.505 Base-Backbone interact. energy: -1.082 local terms energy: -189.149129 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -459.242696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.242696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.242696 (E_RNA) where: Base-Base interactions energy: -271.842 where: short stacking energy: -126.169 Base-Backbone interact. energy: -0.912 local terms energy: -186.488538 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -34.024 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -267.265141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.265141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.265141 (E_RNA) where: Base-Base interactions energy: -114.210 where: short stacking energy: -67.596 Base-Backbone interact. energy: -0.910 local terms energy: -152.145158 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -0.346 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: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -205.497006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.497006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.497006 (E_RNA) where: Base-Base interactions energy: -66.448 where: short stacking energy: -49.974 Base-Backbone interact. energy: 1.174 local terms energy: -140.223632 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -1.165 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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -826.627224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.627224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.627224 (E_RNA) where: Base-Base interactions energy: -581.293 where: short stacking energy: -248.807 Base-Backbone interact. energy: -2.083 local terms energy: -243.251149 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -816.051821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.051821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.051821 (E_RNA) where: Base-Base interactions energy: -561.489 where: short stacking energy: -232.321 Base-Backbone interact. energy: -2.246 local terms energy: -252.317004 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -69.458 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -763.589105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.589105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.589105 (E_RNA) where: Base-Base interactions energy: -528.587 where: short stacking energy: -215.209 Base-Backbone interact. energy: 3.260 local terms energy: -238.261981 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -687.335041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.335041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.335041 (E_RNA) where: Base-Base interactions energy: -459.489 where: short stacking energy: -191.691 Base-Backbone interact. energy: 0.109 local terms energy: -227.955008 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -715.428199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.428199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.428199 (E_RNA) where: Base-Base interactions energy: -506.594 where: short stacking energy: -213.736 Base-Backbone interact. energy: 2.157 local terms energy: -210.991453 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -658.105262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.105262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.105262 (E_RNA) where: Base-Base interactions energy: -437.996 where: short stacking energy: -207.459 Base-Backbone interact. energy: -0.087 local terms energy: -220.022243 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -534.400607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.400607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.400607 (E_RNA) where: Base-Base interactions energy: -329.718 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.620 local terms energy: -204.062647 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -36.250 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -410.318662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.318662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.318662 (E_RNA) where: Base-Base interactions energy: -246.795 where: short stacking energy: -112.029 Base-Backbone interact. energy: 2.487 local terms energy: -166.010644 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -16.174 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -213.883959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.883959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.883959 (E_RNA) where: Base-Base interactions energy: -84.115 where: short stacking energy: -80.644 Base-Backbone interact. energy: -0.827 local terms energy: -128.941985 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: 1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -282.875957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.875957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.875957 (E_RNA) where: Base-Base interactions energy: -148.134 where: short stacking energy: -90.363 Base-Backbone interact. energy: 2.546 local terms energy: -137.287967 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -839.472043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.472043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.472043 (E_RNA) where: Base-Base interactions energy: -568.635 where: short stacking energy: -253.527 Base-Backbone interact. energy: -0.754 local terms energy: -270.082790 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -75.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -817.615525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.615525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.615525 (E_RNA) where: Base-Base interactions energy: -569.458 where: short stacking energy: -234.789 Base-Backbone interact. energy: -0.323 local terms energy: -247.834015 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -742.124785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.124785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.124785 (E_RNA) where: Base-Base interactions energy: -504.932 where: short stacking energy: -206.245 Base-Backbone interact. energy: -0.829 local terms energy: -236.364411 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -60.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -743.361559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.361559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.361559 (E_RNA) where: Base-Base interactions energy: -503.406 where: short stacking energy: -221.210 Base-Backbone interact. energy: -0.595 local terms energy: -239.360803 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -60.910 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -633.618380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.618380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.618380 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -177.246 Base-Backbone interact. energy: -0.047 local terms energy: -204.688684 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -31.119 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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -663.733513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.733513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.733513 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -183.444 Base-Backbone interact. energy: -0.425 local terms energy: -221.767477 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -508.210940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.210940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.210940 (E_RNA) where: Base-Base interactions energy: -306.202 where: short stacking energy: -148.402 Base-Backbone interact. energy: -0.157 local terms energy: -201.852123 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -37.932 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -436.934952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.934952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.934952 (E_RNA) where: Base-Base interactions energy: -276.378 where: short stacking energy: -120.516 Base-Backbone interact. energy: 0.884 local terms energy: -161.440855 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -14.949 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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -214.833885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.833885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.833885 (E_RNA) where: Base-Base interactions energy: -88.539 where: short stacking energy: -70.984 Base-Backbone interact. energy: 0.209 local terms energy: -126.503972 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: 6.287 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: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -303.862925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.862925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.862925 (E_RNA) where: Base-Base interactions energy: -152.106 where: short stacking energy: -80.820 Base-Backbone interact. energy: 0.084 local terms energy: -151.841169 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -1.062 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: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -835.745467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.745467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.745467 (E_RNA) where: Base-Base interactions energy: -575.967 where: short stacking energy: -254.322 Base-Backbone interact. energy: -1.162 local terms energy: -258.616390 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -41.060 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -804.422113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.422113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.422113 (E_RNA) where: Base-Base interactions energy: -553.827 where: short stacking energy: -226.529 Base-Backbone interact. energy: -0.109 local terms energy: -250.486527 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -33.941 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -777.340051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.340051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.340051 (E_RNA) where: Base-Base interactions energy: -545.005 where: short stacking energy: -220.791 Base-Backbone interact. energy: 2.450 local terms energy: -234.785806 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -60.208 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -735.558926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.558926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.558926 (E_RNA) where: Base-Base interactions energy: -487.408 where: short stacking energy: -207.273 Base-Backbone interact. energy: -0.632 local terms energy: -247.518879 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -39.008 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -698.854380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.854380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.854380 (E_RNA) where: Base-Base interactions energy: -483.465 where: short stacking energy: -214.728 Base-Backbone interact. energy: -1.203 local terms energy: -214.186781 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -619.212436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.212436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.212436 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -164.397 Base-Backbone interact. energy: 0.967 local terms energy: -190.631556 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -444.333638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.333638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.333638 (E_RNA) where: Base-Base interactions energy: -269.559 where: short stacking energy: -123.139 Base-Backbone interact. energy: 0.999 local terms energy: -175.774286 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -18.756 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: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -488.745517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.745517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.745517 (E_RNA) where: Base-Base interactions energy: -309.133 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.892 local terms energy: -178.721077 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -283.803364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.803364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.803364 (E_RNA) where: Base-Base interactions energy: -142.838 where: short stacking energy: -101.161 Base-Backbone interact. energy: 2.211 local terms energy: -143.177190 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -12.521 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: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -199.680434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.680434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.680434 (E_RNA) where: Base-Base interactions energy: -69.927 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.734 local terms energy: -129.019202 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: 15.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -841.592298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.592298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.592298 (E_RNA) where: Base-Base interactions energy: -581.959 where: short stacking energy: -259.600 Base-Backbone interact. energy: -2.017 local terms energy: -257.616087 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -71.554 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -810.869174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.869174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.869174 (E_RNA) where: Base-Base interactions energy: -561.051 where: short stacking energy: -233.526 Base-Backbone interact. energy: -2.490 local terms energy: -247.328142 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -70.758 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -778.653863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.653863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.653863 (E_RNA) where: Base-Base interactions energy: -527.709 where: short stacking energy: -219.447 Base-Backbone interact. energy: -1.675 local terms energy: -249.269571 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -699.215982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.215982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.215982 (E_RNA) where: Base-Base interactions energy: -472.722 where: short stacking energy: -220.262 Base-Backbone interact. energy: -0.957 local terms energy: -225.536296 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -703.049436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.049436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.049436 (E_RNA) where: Base-Base interactions energy: -501.488 where: short stacking energy: -225.892 Base-Backbone interact. energy: -0.762 local terms energy: -200.800229 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -644.336102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.336102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.336102 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -200.452 Base-Backbone interact. energy: -1.448 local terms energy: -225.379287 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -471.495519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.495519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.495519 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -136.022 Base-Backbone interact. energy: 2.086 local terms energy: -180.374003 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -32.420 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -463.563247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.563247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.563247 (E_RNA) where: Base-Base interactions energy: -290.857 where: short stacking energy: -138.725 Base-Backbone interact. energy: 2.459 local terms energy: -175.165383 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -25.376 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: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -280.108405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.108405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.108405 (E_RNA) where: Base-Base interactions energy: -121.847 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.028 local terms energy: -158.233082 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -1.117 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -229.520545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.520545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.520545 (E_RNA) where: Base-Base interactions energy: -90.307 where: short stacking energy: -73.410 Base-Backbone interact. energy: -1.214 local terms energy: -137.999398 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -836.700588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.700588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.700588 (E_RNA) where: Base-Base interactions energy: -574.179 where: short stacking energy: -261.246 Base-Backbone interact. energy: -2.242 local terms energy: -260.279677 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -76.875 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: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -816.704273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.704273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.704273 (E_RNA) where: Base-Base interactions energy: -570.306 where: short stacking energy: -238.354 Base-Backbone interact. energy: -1.497 local terms energy: -244.900888 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -63.437 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -736.975304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.975304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.975304 (E_RNA) where: Base-Base interactions energy: -514.175 where: short stacking energy: -218.209 Base-Backbone interact. energy: -2.275 local terms energy: -220.524901 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -745.909765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.909765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.909765 (E_RNA) where: Base-Base interactions energy: -539.938 where: short stacking energy: -207.279 Base-Backbone interact. energy: -0.198 local terms energy: -205.773654 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.453 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: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -707.726184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.726184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.726184 (E_RNA) where: Base-Base interactions energy: -473.672 where: short stacking energy: -196.394 Base-Backbone interact. energy: -1.013 local terms energy: -233.041900 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -34.181 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: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -608.793044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.793044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.793044 (E_RNA) where: Base-Base interactions energy: -400.101 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.551 local terms energy: -208.141631 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -443.068055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.068055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.068055 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -111.961 Base-Backbone interact. energy: -1.117 local terms energy: -188.514476 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -449.320861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.320861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.320861 (E_RNA) where: Base-Base interactions energy: -268.330 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.794 local terms energy: -180.196165 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -30.431 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -268.384722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.384722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.384722 (E_RNA) where: Base-Base interactions energy: -122.608 where: short stacking energy: -81.424 Base-Backbone interact. energy: -0.977 local terms energy: -144.799070 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -244.917328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.917328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.917328 (E_RNA) where: Base-Base interactions energy: -116.708 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.077 local terms energy: -128.132434 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -6.475 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -841.222392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.222392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.222392 (E_RNA) where: Base-Base interactions energy: -568.746 where: short stacking energy: -248.629 Base-Backbone interact. energy: -3.543 local terms energy: -268.932800 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -75.324 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -811.458791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.458791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.458791 (E_RNA) where: Base-Base interactions energy: -569.055 where: short stacking energy: -237.202 Base-Backbone interact. energy: -1.146 local terms energy: -241.258263 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -721.272828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.272828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.272828 (E_RNA) where: Base-Base interactions energy: -486.272 where: short stacking energy: -202.526 Base-Backbone interact. energy: -0.717 local terms energy: -234.283802 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -725.434625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.434625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.434625 (E_RNA) where: Base-Base interactions energy: -499.111 where: short stacking energy: -212.425 Base-Backbone interact. energy: -1.009 local terms energy: -225.314694 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -58.561 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: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -699.864736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.864736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.864736 (E_RNA) where: Base-Base interactions energy: -475.767 where: short stacking energy: -204.900 Base-Backbone interact. energy: 0.494 local terms energy: -224.591403 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -52.565 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -645.132618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.132618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.132618 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -183.978 Base-Backbone interact. energy: -1.276 local terms energy: -209.426724 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -44.195 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -493.405927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.405927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.405927 (E_RNA) where: Base-Base interactions energy: -304.197 where: short stacking energy: -132.580 Base-Backbone interact. energy: 0.110 local terms energy: -189.319106 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -444.958176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.958176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.958176 (E_RNA) where: Base-Base interactions energy: -283.552 where: short stacking energy: -131.677 Base-Backbone interact. energy: -1.026 local terms energy: -160.379936 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -15.038 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -267.232520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.232520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.232520 (E_RNA) where: Base-Base interactions energy: -126.285 where: short stacking energy: -79.032 Base-Backbone interact. energy: -0.345 local terms energy: -140.603170 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -7.210 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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -216.704894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.704894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.704894 (E_RNA) where: Base-Base interactions energy: -80.211 where: short stacking energy: -47.366 Base-Backbone interact. energy: 0.904 local terms energy: -137.397576 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: 7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -842.421896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.421896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.421896 (E_RNA) where: Base-Base interactions energy: -578.269 where: short stacking energy: -251.861 Base-Backbone interact. energy: -0.860 local terms energy: -263.292576 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -76.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -798.631987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.631987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.631987 (E_RNA) where: Base-Base interactions energy: -543.927 where: short stacking energy: -231.482 Base-Backbone interact. energy: -1.042 local terms energy: -253.663308 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -63.658 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -749.759401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.759401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.759401 (E_RNA) where: Base-Base interactions energy: -518.901 where: short stacking energy: -216.467 Base-Backbone interact. energy: -0.337 local terms energy: -230.521388 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -54.893 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -770.043878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.043878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.043878 (E_RNA) where: Base-Base interactions energy: -535.814 where: short stacking energy: -195.303 Base-Backbone interact. energy: -0.664 local terms energy: -233.566351 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -56.231 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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -696.593900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.593900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.593900 (E_RNA) where: Base-Base interactions energy: -471.495 where: short stacking energy: -201.459 Base-Backbone interact. energy: -1.463 local terms energy: -223.636362 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -636.500848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.500848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.500848 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -182.217 Base-Backbone interact. energy: -0.391 local terms energy: -217.701272 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -53.720 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -539.207645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.207645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.207645 (E_RNA) where: Base-Base interactions energy: -351.427 where: short stacking energy: -160.558 Base-Backbone interact. energy: -3.135 local terms energy: -184.646055 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -436.395432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.395432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.395432 (E_RNA) where: Base-Base interactions energy: -260.251 where: short stacking energy: -132.095 Base-Backbone interact. energy: 0.290 local terms energy: -176.434617 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -24.818 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -297.210233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.210233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.210233 (E_RNA) where: Base-Base interactions energy: -139.773 where: short stacking energy: -98.454 Base-Backbone interact. energy: 0.035 local terms energy: -157.472230 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -17.377 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -214.646794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.646794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.646794 (E_RNA) where: Base-Base interactions energy: -78.349 where: short stacking energy: -71.654 Base-Backbone interact. energy: -1.734 local terms energy: -134.564000 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: 0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -823.166374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.166374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.166374 (E_RNA) where: Base-Base interactions energy: -565.364 where: short stacking energy: -245.171 Base-Backbone interact. energy: -1.890 local terms energy: -255.912291 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -792.205726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.205726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.205726 (E_RNA) where: Base-Base interactions energy: -540.221 where: short stacking energy: -231.575 Base-Backbone interact. energy: -0.239 local terms energy: -251.746075 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -66.327 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: 143 Temperature: 1.000000 Total energy: -744.537766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.537766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.537766 (E_RNA) where: Base-Base interactions energy: -526.702 where: short stacking energy: -213.147 Base-Backbone interact. energy: -1.051 local terms energy: -216.785226 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -36.489 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -752.247588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.247588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.247588 (E_RNA) where: Base-Base interactions energy: -526.246 where: short stacking energy: -204.591 Base-Backbone interact. energy: -0.204 local terms energy: -225.797536 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -676.023325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.023325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.023325 (E_RNA) where: Base-Base interactions energy: -466.301 where: short stacking energy: -187.643 Base-Backbone interact. energy: -2.700 local terms energy: -207.022097 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -39.130 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -555.919142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.919142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.919142 (E_RNA) where: Base-Base interactions energy: -382.033 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.941 local terms energy: -172.944841 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -45.051 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -605.197636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.197636 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -169.395 Base-Backbone interact. energy: 3.160 local terms energy: -206.730447 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -421.408743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.408743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.408743 (E_RNA) where: Base-Base interactions energy: -243.470 where: short stacking energy: -120.739 Base-Backbone interact. energy: 1.481 local terms energy: -179.420216 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -23.818 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: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -237.607294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.607294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.607294 (E_RNA) where: Base-Base interactions energy: -79.767 where: short stacking energy: -62.529 Base-Backbone interact. energy: -1.536 local terms energy: -156.303806 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -203.927840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.927840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.927840 (E_RNA) where: Base-Base interactions energy: -68.996 where: short stacking energy: -52.723 Base-Backbone interact. energy: 0.161 local terms energy: -135.093398 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: 7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -824.988654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.988654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.988654 (E_RNA) where: Base-Base interactions energy: -561.461 where: short stacking energy: -241.549 Base-Backbone interact. energy: -2.012 local terms energy: -261.515129 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -70.349 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -813.695131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.695131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.695131 (E_RNA) where: Base-Base interactions energy: -556.072 where: short stacking energy: -234.892 Base-Backbone interact. energy: -1.101 local terms energy: -256.522684 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -762.125047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.125047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.125047 (E_RNA) where: Base-Base interactions energy: -522.201 where: short stacking energy: -211.237 Base-Backbone interact. energy: -0.726 local terms energy: -239.198267 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -737.942902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.942902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.942902 (E_RNA) where: Base-Base interactions energy: -504.435 where: short stacking energy: -223.170 Base-Backbone interact. energy: -0.077 local terms energy: -233.430995 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -28.157 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -672.401478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.401478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.401478 (E_RNA) where: Base-Base interactions energy: -457.041 where: short stacking energy: -190.844 Base-Backbone interact. energy: 1.606 local terms energy: -216.966470 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -630.010898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.010898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.010898 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -177.021 Base-Backbone interact. energy: -0.429 local terms energy: -237.409146 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -53.118 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: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -600.250811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.250811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.250811 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -163.553 Base-Backbone interact. energy: 1.352 local terms energy: -193.202943 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -433.461303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.461303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.461303 (E_RNA) where: Base-Base interactions energy: -252.468 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.816 local terms energy: -180.176987 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -24.050 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -244.878347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.878347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.878347 (E_RNA) where: Base-Base interactions energy: -93.841 where: short stacking energy: -64.234 Base-Backbone interact. energy: -1.061 local terms energy: -149.976321 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -202.956351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.956351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.956351 (E_RNA) where: Base-Base interactions energy: -65.552 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.572 local terms energy: -136.832841 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: 7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -832.893005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.893005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.893005 (E_RNA) where: Base-Base interactions energy: -572.121 where: short stacking energy: -248.274 Base-Backbone interact. energy: -3.438 local terms energy: -257.333966 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -71.438 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: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -803.039228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.039228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.039228 (E_RNA) where: Base-Base interactions energy: -560.336 where: short stacking energy: -240.612 Base-Backbone interact. energy: -1.267 local terms energy: -241.436289 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -37.861 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -773.211123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.211123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.211123 (E_RNA) where: Base-Base interactions energy: -549.770 where: short stacking energy: -218.442 Base-Backbone interact. energy: -0.421 local terms energy: -223.019799 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -738.742421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.742421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.742421 (E_RNA) where: Base-Base interactions energy: -506.681 where: short stacking energy: -220.850 Base-Backbone interact. energy: -1.106 local terms energy: -230.956125 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -58.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -709.652011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.652011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.652011 (E_RNA) where: Base-Base interactions energy: -494.284 where: short stacking energy: -193.883 Base-Backbone interact. energy: 1.543 local terms energy: -216.910234 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -51.859 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: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -614.159364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.159364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.159364 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -168.671 Base-Backbone interact. energy: 3.031 local terms energy: -204.290928 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -607.052062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.052062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.052062 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -168.758 Base-Backbone interact. energy: -1.026 local terms energy: -215.058516 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -487.079036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.079036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.079036 (E_RNA) where: Base-Base interactions energy: -308.259 where: short stacking energy: -147.962 Base-Backbone interact. energy: 0.854 local terms energy: -179.674447 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -31.106 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -273.931159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.931159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.931159 (E_RNA) where: Base-Base interactions energy: -131.798 where: short stacking energy: -93.195 Base-Backbone interact. energy: 0.576 local terms energy: -142.709281 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -15.884 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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -204.651051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.651051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.651051 (E_RNA) where: Base-Base interactions energy: -80.707 where: short stacking energy: -67.542 Base-Backbone interact. energy: 1.407 local terms energy: -125.350721 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: 10.903 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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -843.089307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.089307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.089307 (E_RNA) where: Base-Base interactions energy: -576.110 where: short stacking energy: -250.915 Base-Backbone interact. energy: -1.818 local terms energy: -265.160576 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -74.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -805.582502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.582502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.582502 (E_RNA) where: Base-Base interactions energy: -559.827 where: short stacking energy: -216.836 Base-Backbone interact. energy: 0.621 local terms energy: -246.376679 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -57.268 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -765.479007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.479007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.479007 (E_RNA) where: Base-Base interactions energy: -540.365 where: short stacking energy: -214.260 Base-Backbone interact. energy: -1.681 local terms energy: -223.433046 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -719.888224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.888224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.888224 (E_RNA) where: Base-Base interactions energy: -492.694 where: short stacking energy: -208.635 Base-Backbone interact. energy: 1.000 local terms energy: -228.194318 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -682.848390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.848390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.848390 (E_RNA) where: Base-Base interactions energy: -456.826 where: short stacking energy: -185.558 Base-Backbone interact. energy: -0.624 local terms energy: -225.398459 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -45.748 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -646.011803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.011803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.011803 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -184.834 Base-Backbone interact. energy: -0.760 local terms energy: -208.087404 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -597.556195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.556195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556195 (E_RNA) where: Base-Base interactions energy: -394.745 where: short stacking energy: -179.558 Base-Backbone interact. energy: -2.517 local terms energy: -200.293896 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -434.698200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.698200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.698200 (E_RNA) where: Base-Base interactions energy: -266.546 where: short stacking energy: -124.513 Base-Backbone interact. energy: -1.687 local terms energy: -166.464530 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -312.249885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.249885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.249885 (E_RNA) where: Base-Base interactions energy: -157.188 where: short stacking energy: -73.090 Base-Backbone interact. energy: -0.911 local terms energy: -154.150918 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: 0.365 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: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -245.729901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.729901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.729901 (E_RNA) where: Base-Base interactions energy: -117.865 where: short stacking energy: -63.911 Base-Backbone interact. energy: -1.187 local terms energy: -126.678039 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -19.538 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: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -843.173192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.173192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.173192 (E_RNA) where: Base-Base interactions energy: -577.162 where: short stacking energy: -261.381 Base-Backbone interact. energy: -0.450 local terms energy: -265.561650 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -74.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -791.133505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.133505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.133505 (E_RNA) where: Base-Base interactions energy: -569.104 where: short stacking energy: -224.624 Base-Backbone interact. energy: 4.737 local terms energy: -226.766506 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -753.990587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.990587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.990587 (E_RNA) where: Base-Base interactions energy: -545.263 where: short stacking energy: -217.256 Base-Backbone interact. energy: 1.794 local terms energy: -210.521733 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -52.442 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -724.727260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.727260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.727260 (E_RNA) where: Base-Base interactions energy: -491.511 where: short stacking energy: -195.940 Base-Backbone interact. energy: -1.966 local terms energy: -231.250270 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -51.722 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: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -678.170868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.170868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.170868 (E_RNA) where: Base-Base interactions energy: -464.162 where: short stacking energy: -195.742 Base-Backbone interact. energy: -1.100 local terms energy: -212.908973 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -47.270 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -623.497740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.497740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.497740 (E_RNA) where: Base-Base interactions energy: -405.063 where: short stacking energy: -179.012 Base-Backbone interact. energy: -0.284 local terms energy: -218.151621 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -46.226 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: 147 Temperature: 1.200000 Total energy: -643.959902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.959902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.959902 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -194.640 Base-Backbone interact. energy: -0.024 local terms energy: -207.448164 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -412.719569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.719569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.719569 (E_RNA) where: Base-Base interactions energy: -257.591 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.101 local terms energy: -155.027898 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -331.080709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.080709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.080709 (E_RNA) where: Base-Base interactions energy: -173.741 where: short stacking energy: -95.920 Base-Backbone interact. energy: 1.680 local terms energy: -159.019274 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -280.853684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.853684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.853684 (E_RNA) where: Base-Base interactions energy: -141.050 where: short stacking energy: -87.893 Base-Backbone interact. energy: -1.659 local terms energy: -138.145004 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: 2.522 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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -829.807917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.807917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.807917 (E_RNA) where: Base-Base interactions energy: -572.478 where: short stacking energy: -252.744 Base-Backbone interact. energy: -1.161 local terms energy: -256.168927 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -69.278 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -791.921152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.921152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.921152 (E_RNA) where: Base-Base interactions energy: -559.511 where: short stacking energy: -218.908 Base-Backbone interact. energy: 1.625 local terms energy: -234.034450 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -57.354 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -771.969293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.969293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.969293 (E_RNA) where: Base-Base interactions energy: -556.837 where: short stacking energy: -219.031 Base-Backbone interact. energy: 2.842 local terms energy: -217.974889 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -694.364001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.364001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.364001 (E_RNA) where: Base-Base interactions energy: -460.998 where: short stacking energy: -204.523 Base-Backbone interact. energy: 0.270 local terms energy: -233.635914 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -670.095724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.095724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.095724 (E_RNA) where: Base-Base interactions energy: -465.894 where: short stacking energy: -204.324 Base-Backbone interact. energy: 0.334 local terms energy: -204.535348 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -617.999382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.999382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.999382 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -176.211 Base-Backbone interact. energy: -0.414 local terms energy: -199.335071 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -40.238 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: 148 Temperature: 1.200000 Total energy: -630.106874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.106874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.106874 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -181.099 Base-Backbone interact. energy: -0.794 local terms energy: -201.080208 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -374.039458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.039458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.039458 (E_RNA) where: Base-Base interactions energy: -214.876 where: short stacking energy: -117.434 Base-Backbone interact. energy: 1.056 local terms energy: -160.219870 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -340.760879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.760879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.760879 (E_RNA) where: Base-Base interactions energy: -185.746 where: short stacking energy: -111.452 Base-Backbone interact. energy: -1.450 local terms energy: -153.564258 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -12.322 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: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -272.216508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.216508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.216508 (E_RNA) where: Base-Base interactions energy: -117.951 where: short stacking energy: -67.333 Base-Backbone interact. energy: 0.985 local terms energy: -155.250023 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -24.456 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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -832.569468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.569468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.569468 (E_RNA) where: Base-Base interactions energy: -581.713 where: short stacking energy: -250.065 Base-Backbone interact. energy: -2.316 local terms energy: -248.540251 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -24.533 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -795.746116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.746116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.746116 (E_RNA) where: Base-Base interactions energy: -560.191 where: short stacking energy: -216.830 Base-Backbone interact. energy: -3.367 local terms energy: -232.188383 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -759.387735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.387735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.387735 (E_RNA) where: Base-Base interactions energy: -533.366 where: short stacking energy: -223.975 Base-Backbone interact. energy: -0.941 local terms energy: -225.080670 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -714.099196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.099196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.099196 (E_RNA) where: Base-Base interactions energy: -487.688 where: short stacking energy: -206.982 Base-Backbone interact. energy: -1.492 local terms energy: -224.918757 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -59.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -674.951480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.951480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.951480 (E_RNA) where: Base-Base interactions energy: -460.006 where: short stacking energy: -198.560 Base-Backbone interact. energy: -0.892 local terms energy: -214.053159 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -46.539 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -652.544599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.544599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.544599 (E_RNA) where: Base-Base interactions energy: -453.661 where: short stacking energy: -184.714 Base-Backbone interact. energy: -0.484 local terms energy: -198.399501 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -585.608078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608078 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -171.850 Base-Backbone interact. energy: 0.067 local terms energy: -186.267495 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -40.076 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -380.136673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.136673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.136673 (E_RNA) where: Base-Base interactions energy: -210.105 where: short stacking energy: -120.805 Base-Backbone interact. energy: -0.333 local terms energy: -169.698106 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -372.756564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.756564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.756564 (E_RNA) where: Base-Base interactions energy: -221.875 where: short stacking energy: -118.659 Base-Backbone interact. energy: 2.010 local terms energy: -152.892023 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -15.190 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -278.443211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.443211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.443211 (E_RNA) where: Base-Base interactions energy: -149.192 where: short stacking energy: -81.294 Base-Backbone interact. energy: 0.098 local terms energy: -129.349815 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -829.810334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.810334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.810334 (E_RNA) where: Base-Base interactions energy: -565.940 where: short stacking energy: -249.815 Base-Backbone interact. energy: -1.030 local terms energy: -262.840351 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -799.910915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.910915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.910915 (E_RNA) where: Base-Base interactions energy: -549.394 where: short stacking energy: -227.602 Base-Backbone interact. energy: -2.282 local terms energy: -248.234132 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -33.083 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -746.090017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.090017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.090017 (E_RNA) where: Base-Base interactions energy: -502.305 where: short stacking energy: -222.421 Base-Backbone interact. energy: 0.368 local terms energy: -244.153157 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -60.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -738.737659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.737659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.737659 (E_RNA) where: Base-Base interactions energy: -505.864 where: short stacking energy: -208.483 Base-Backbone interact. energy: -2.473 local terms energy: -230.401367 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -56.426 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -681.195270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.195270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.195270 (E_RNA) where: Base-Base interactions energy: -458.988 where: short stacking energy: -198.953 Base-Backbone interact. energy: -1.610 local terms energy: -220.597201 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -38.093 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -614.198413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.198413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.198413 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -162.361 Base-Backbone interact. energy: -2.147 local terms energy: -203.010932 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -40.382 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -597.835757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.835757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.835757 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -161.821 Base-Backbone interact. energy: -1.408 local terms energy: -203.757511 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -386.293871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.293871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.293871 (E_RNA) where: Base-Base interactions energy: -222.664 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.708 local terms energy: -162.921680 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -7.928 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: 150 Temperature: 1.300000 Total energy: -418.482131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.482131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.482131 (E_RNA) where: Base-Base interactions energy: -258.318 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.641 local terms energy: -159.523301 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -20.046 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: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -254.525084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.525084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.525084 (E_RNA) where: Base-Base interactions energy: -116.337 where: short stacking energy: -51.899 Base-Backbone interact. energy: 0.303 local terms energy: -138.490761 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: 16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -825.877635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.877635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.877635 (E_RNA) where: Base-Base interactions energy: -565.417 where: short stacking energy: -229.921 Base-Backbone interact. energy: -1.862 local terms energy: -258.598915 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -783.989914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.989914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.989914 (E_RNA) where: Base-Base interactions energy: -542.684 where: short stacking energy: -217.013 Base-Backbone interact. energy: -2.138 local terms energy: -239.168319 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -738.027165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.027165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.027165 (E_RNA) where: Base-Base interactions energy: -493.480 where: short stacking energy: -212.324 Base-Backbone interact. energy: -1.265 local terms energy: -243.282159 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -738.201860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.201860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.201860 (E_RNA) where: Base-Base interactions energy: -522.292 where: short stacking energy: -216.066 Base-Backbone interact. energy: 4.234 local terms energy: -220.143403 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -674.078880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.078880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.078880 (E_RNA) where: Base-Base interactions energy: -457.195 where: short stacking energy: -187.880 Base-Backbone interact. energy: -1.240 local terms energy: -215.643480 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -49.437 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: 151 Temperature: 1.150000 Total energy: -620.607959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.607959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.607959 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -185.330 Base-Backbone interact. energy: -0.926 local terms energy: -199.090890 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -601.640105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.640105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640105 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -176.768 Base-Backbone interact. energy: -0.615 local terms energy: -191.535120 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -429.381720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.381720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.381720 (E_RNA) where: Base-Base interactions energy: -252.023 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.982 local terms energy: -176.376744 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -398.178035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.178035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.178035 (E_RNA) where: Base-Base interactions energy: -238.547 where: short stacking energy: -99.024 Base-Backbone interact. energy: 2.706 local terms energy: -162.337658 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -14.152 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: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -199.783282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.783282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.783282 (E_RNA) where: Base-Base interactions energy: -64.164 where: short stacking energy: -48.778 Base-Backbone interact. energy: -0.326 local terms energy: -135.293036 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -839.547251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.547251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.547251 (E_RNA) where: Base-Base interactions energy: -567.312 where: short stacking energy: -236.048 Base-Backbone interact. energy: 0.960 local terms energy: -273.195356 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -811.321027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.321027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.321027 (E_RNA) where: Base-Base interactions energy: -574.758 where: short stacking energy: -232.636 Base-Backbone interact. energy: -0.526 local terms energy: -236.036858 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -39.276 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -742.469108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.469108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.469108 (E_RNA) where: Base-Base interactions energy: -523.455 where: short stacking energy: -200.434 Base-Backbone interact. energy: -0.464 local terms energy: -218.550905 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -702.253494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.253494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.253494 (E_RNA) where: Base-Base interactions energy: -480.721 where: short stacking energy: -204.710 Base-Backbone interact. energy: -0.606 local terms energy: -220.926873 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -634.807242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.807242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.807242 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -179.373 Base-Backbone interact. energy: -0.440 local terms energy: -208.783065 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -619.011375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.011375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.011375 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -176.639 Base-Backbone interact. energy: -0.680 local terms energy: -221.238666 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -44.545 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: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -617.611549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.611549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.611549 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -177.370 Base-Backbone interact. energy: -1.554 local terms energy: -189.572068 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -33.341 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: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -436.471041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.471041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.471041 (E_RNA) where: Base-Base interactions energy: -260.811 where: short stacking energy: -123.647 Base-Backbone interact. energy: -0.739 local terms energy: -174.921111 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -28.679 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: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -375.977527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.977527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.977527 (E_RNA) where: Base-Base interactions energy: -205.425 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.740 local terms energy: -169.813055 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -227.304723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.304723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.304723 (E_RNA) where: Base-Base interactions energy: -85.686 where: short stacking energy: -67.209 Base-Backbone interact. energy: 0.042 local terms energy: -141.660791 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -833.005865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.005865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.005865 (E_RNA) where: Base-Base interactions energy: -576.341 where: short stacking energy: -238.775 Base-Backbone interact. energy: -1.587 local terms energy: -255.077793 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -799.050420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.050420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.050420 (E_RNA) where: Base-Base interactions energy: -562.702 where: short stacking energy: -224.243 Base-Backbone interact. energy: -0.814 local terms energy: -235.535227 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -754.462047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.462047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.462047 (E_RNA) where: Base-Base interactions energy: -513.943 where: short stacking energy: -208.835 Base-Backbone interact. energy: -1.143 local terms energy: -239.375578 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -56.477 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: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -733.057797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.057797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.057797 (E_RNA) where: Base-Base interactions energy: -500.358 where: short stacking energy: -221.233 Base-Backbone interact. energy: -1.409 local terms energy: -231.290509 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -56.009 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -667.170884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.170884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.170884 (E_RNA) where: Base-Base interactions energy: -447.460 where: short stacking energy: -198.684 Base-Backbone interact. energy: -0.207 local terms energy: -219.504259 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -623.298458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.298458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.298458 (E_RNA) where: Base-Base interactions energy: -433.745 where: short stacking energy: -167.124 Base-Backbone interact. energy: -1.412 local terms energy: -188.141050 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -39.570 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -631.032962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.032962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.032962 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -177.417 Base-Backbone interact. energy: -1.585 local terms energy: -186.735576 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -408.842779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.842779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.842779 (E_RNA) where: Base-Base interactions energy: -235.590 where: short stacking energy: -123.981 Base-Backbone interact. energy: 1.012 local terms energy: -174.265190 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -29.343 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: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -325.522115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.522115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.522115 (E_RNA) where: Base-Base interactions energy: -185.341 where: short stacking energy: -99.090 Base-Backbone interact. energy: -1.064 local terms energy: -139.116899 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -11.282 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: 153 Temperature: 1.350000 Total energy: -245.362547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.362547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.362547 (E_RNA) where: Base-Base interactions energy: -112.755 where: short stacking energy: -77.450 Base-Backbone interact. energy: -0.012 local terms energy: -132.595771 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: 4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -838.181651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.181651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.181651 (E_RNA) where: Base-Base interactions energy: -571.704 where: short stacking energy: -253.594 Base-Backbone interact. energy: -3.012 local terms energy: -263.466145 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -76.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -775.248916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.248916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.248916 (E_RNA) where: Base-Base interactions energy: -527.317 where: short stacking energy: -218.121 Base-Backbone interact. energy: -0.657 local terms energy: -247.274566 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -58.596 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -767.699205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.699205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.699205 (E_RNA) where: Base-Base interactions energy: -546.604 where: short stacking energy: -214.424 Base-Backbone interact. energy: -1.318 local terms energy: -219.777303 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -760.803946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.803946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.803946 (E_RNA) where: Base-Base interactions energy: -517.320 where: short stacking energy: -232.016 Base-Backbone interact. energy: 0.143 local terms energy: -243.626932 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -71.525 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -694.329187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.329187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.329187 (E_RNA) where: Base-Base interactions energy: -465.960 where: short stacking energy: -202.139 Base-Backbone interact. energy: 0.716 local terms energy: -229.085375 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -57.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -624.158163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.158163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.158163 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -183.090 Base-Backbone interact. energy: -1.538 local terms energy: -197.460372 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -570.859802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.859802 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.661 local terms energy: -184.804291 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -424.259936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.259936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.259936 (E_RNA) where: Base-Base interactions energy: -252.045 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.827 local terms energy: -171.387525 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -320.855203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.855203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.855203 (E_RNA) where: Base-Base interactions energy: -174.591 where: short stacking energy: -98.815 Base-Backbone interact. energy: -0.641 local terms energy: -145.623748 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -19.287 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: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -236.974317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.974317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.974317 (E_RNA) where: Base-Base interactions energy: -113.388 where: short stacking energy: -70.746 Base-Backbone interact. energy: -0.433 local terms energy: -123.154067 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: 5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -841.187255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.187255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.187255 (E_RNA) where: Base-Base interactions energy: -586.603 where: short stacking energy: -249.225 Base-Backbone interact. energy: -1.052 local terms energy: -253.532399 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -72.990 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -788.698989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.698989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.698989 (E_RNA) where: Base-Base interactions energy: -547.671 where: short stacking energy: -217.059 Base-Backbone interact. energy: -2.298 local terms energy: -238.730450 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -773.667825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.667825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.667825 (E_RNA) where: Base-Base interactions energy: -523.683 where: short stacking energy: -207.856 Base-Backbone interact. energy: 0.056 local terms energy: -250.041476 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -780.792759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.792759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.792759 (E_RNA) where: Base-Base interactions energy: -536.428 where: short stacking energy: -228.704 Base-Backbone interact. energy: 0.026 local terms energy: -244.391072 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -689.856864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.856864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.856864 (E_RNA) where: Base-Base interactions energy: -461.597 where: short stacking energy: -219.728 Base-Backbone interact. energy: -0.393 local terms energy: -227.867330 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -55.068 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -654.673561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.673561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.673561 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -186.790 Base-Backbone interact. energy: -0.383 local terms energy: -222.159983 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -551.619945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.619945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.619945 (E_RNA) where: Base-Base interactions energy: -350.003 where: short stacking energy: -157.068 Base-Backbone interact. energy: 0.133 local terms energy: -201.750206 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -436.138803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.138803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.138803 (E_RNA) where: Base-Base interactions energy: -263.356 where: short stacking energy: -124.098 Base-Backbone interact. energy: -1.521 local terms energy: -171.262537 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -17.710 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: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -347.929420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.929420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.929420 (E_RNA) where: Base-Base interactions energy: -193.993 where: short stacking energy: -101.733 Base-Backbone interact. energy: 0.089 local terms energy: -154.025093 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -219.287441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.287441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.287441 (E_RNA) where: Base-Base interactions energy: -83.404 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.650 local terms energy: -135.233725 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: 1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -840.285520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.285520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.285520 (E_RNA) where: Base-Base interactions energy: -587.779 where: short stacking energy: -247.755 Base-Backbone interact. energy: -3.723 local terms energy: -248.783594 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -72.637 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -777.603652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.603652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.603652 (E_RNA) where: Base-Base interactions energy: -551.711 where: short stacking energy: -215.527 Base-Backbone interact. energy: 0.150 local terms energy: -226.043326 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -53.702 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -787.834861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.834861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.834861 (E_RNA) where: Base-Base interactions energy: -530.785 where: short stacking energy: -217.441 Base-Backbone interact. energy: -0.799 local terms energy: -256.251375 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -65.187 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -777.448456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.448456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.448456 (E_RNA) where: Base-Base interactions energy: -529.926 where: short stacking energy: -229.919 Base-Backbone interact. energy: -2.137 local terms energy: -245.385604 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -67.081 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -728.398735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.398735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.398735 (E_RNA) where: Base-Base interactions energy: -490.735 where: short stacking energy: -212.406 Base-Backbone interact. energy: -0.679 local terms energy: -236.984844 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -61.070 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: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -626.067777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.067777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.067777 (E_RNA) where: Base-Base interactions energy: -414.962 where: short stacking energy: -179.245 Base-Backbone interact. energy: -0.812 local terms energy: -210.294165 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -53.532 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -597.266969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.266969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266969 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -169.997 Base-Backbone interact. energy: -1.525 local terms energy: -213.566433 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -42.662 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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -440.275035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.275035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.275035 (E_RNA) where: Base-Base interactions energy: -280.374 where: short stacking energy: -135.316 Base-Backbone interact. energy: -0.292 local terms energy: -159.609041 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -330.973267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.973267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.973267 (E_RNA) where: Base-Base interactions energy: -171.530 where: short stacking energy: -71.916 Base-Backbone interact. energy: 1.351 local terms energy: -160.794154 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -224.057385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.057385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.057385 (E_RNA) where: Base-Base interactions energy: -90.194 where: short stacking energy: -56.860 Base-Backbone interact. energy: 0.170 local terms energy: -134.033721 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -5.643 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: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -854.536585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.536585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.536585 (E_RNA) where: Base-Base interactions energy: -586.603 where: short stacking energy: -250.386 Base-Backbone interact. energy: -1.775 local terms energy: -266.158929 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -73.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -774.789111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.789111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.789111 (E_RNA) where: Base-Base interactions energy: -529.089 where: short stacking energy: -217.148 Base-Backbone interact. energy: -0.878 local terms energy: -244.821731 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -58.895 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: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -779.970829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.970829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.970829 (E_RNA) where: Base-Base interactions energy: -554.492 where: short stacking energy: -215.377 Base-Backbone interact. energy: -0.968 local terms energy: -224.510380 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -60.014 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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -768.725820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.725820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.725820 (E_RNA) where: Base-Base interactions energy: -527.400 where: short stacking energy: -229.951 Base-Backbone interact. energy: -1.330 local terms energy: -239.995767 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -714.645464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.645464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.645464 (E_RNA) where: Base-Base interactions energy: -498.854 where: short stacking energy: -217.631 Base-Backbone interact. energy: -1.104 local terms energy: -214.687945 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -639.597312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.597312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.597312 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -186.475 Base-Backbone interact. energy: -1.100 local terms energy: -203.823314 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -605.294332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.294332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.294332 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -174.398 Base-Backbone interact. energy: -1.858 local terms energy: -202.566048 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -33.709 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: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -450.066303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.066303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.066303 (E_RNA) where: Base-Base interactions energy: -260.533 where: short stacking energy: -109.420 Base-Backbone interact. energy: 0.284 local terms energy: -189.817258 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -22.574 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -389.052510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.052510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.052510 (E_RNA) where: Base-Base interactions energy: -208.673 where: short stacking energy: -103.080 Base-Backbone interact. energy: -1.409 local terms energy: -178.970374 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -203.098994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.098994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.098994 (E_RNA) where: Base-Base interactions energy: -70.804 where: short stacking energy: -65.836 Base-Backbone interact. energy: -0.224 local terms energy: -132.071317 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: 0.590 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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -821.137871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.137871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.137871 (E_RNA) where: Base-Base interactions energy: -569.963 where: short stacking energy: -254.237 Base-Backbone interact. energy: -1.305 local terms energy: -249.869710 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -776.988511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.988511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.988511 (E_RNA) where: Base-Base interactions energy: -534.978 where: short stacking energy: -215.982 Base-Backbone interact. energy: -0.024 local terms energy: -241.986408 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -776.187906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.187906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.187906 (E_RNA) where: Base-Base interactions energy: -549.525 where: short stacking energy: -238.626 Base-Backbone interact. energy: -2.272 local terms energy: -224.391224 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -40.014 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -764.124709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.124709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.124709 (E_RNA) where: Base-Base interactions energy: -544.559 where: short stacking energy: -225.411 Base-Backbone interact. energy: -0.781 local terms energy: -218.784634 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -696.261097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.261097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.261097 (E_RNA) where: Base-Base interactions energy: -484.059 where: short stacking energy: -205.876 Base-Backbone interact. energy: -0.324 local terms energy: -211.878473 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -54.584 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: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -573.447651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.447651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447651 (E_RNA) where: Base-Base interactions energy: -378.895 where: short stacking energy: -170.012 Base-Backbone interact. energy: 0.864 local terms energy: -195.416959 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -29.449 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -595.388383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388383 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -173.820 Base-Backbone interact. energy: -1.263 local terms energy: -190.080974 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -43.803 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: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -419.376439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.376439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.376439 (E_RNA) where: Base-Base interactions energy: -235.597 where: short stacking energy: -117.913 Base-Backbone interact. energy: -1.186 local terms energy: -182.593474 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -29.875 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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -336.790938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.790938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.790938 (E_RNA) where: Base-Base interactions energy: -189.383 where: short stacking energy: -88.296 Base-Backbone interact. energy: -1.857 local terms energy: -145.551309 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -205.174855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.174855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.174855 (E_RNA) where: Base-Base interactions energy: -82.347 where: short stacking energy: -63.892 Base-Backbone interact. energy: -0.721 local terms energy: -122.107458 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.821 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: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -830.640365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.640365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.640365 (E_RNA) where: Base-Base interactions energy: -566.121 where: short stacking energy: -247.522 Base-Backbone interact. energy: -1.534 local terms energy: -262.985465 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -824.199894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.199894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.199894 (E_RNA) where: Base-Base interactions energy: -562.377 where: short stacking energy: -249.443 Base-Backbone interact. energy: -1.216 local terms energy: -260.607330 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -68.197 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -765.196270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.196270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.196270 (E_RNA) where: Base-Base interactions energy: -522.960 where: short stacking energy: -215.399 Base-Backbone interact. energy: -1.215 local terms energy: -241.021817 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -740.683414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.683414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.683414 (E_RNA) where: Base-Base interactions energy: -508.530 where: short stacking energy: -228.718 Base-Backbone interact. energy: -0.185 local terms energy: -231.968306 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -59.463 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: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -732.580841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.580841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.580841 (E_RNA) where: Base-Base interactions energy: -513.018 where: short stacking energy: -201.674 Base-Backbone interact. energy: -1.793 local terms energy: -217.769040 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -30.707 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: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -590.768195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.768195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768195 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -189.817 Base-Backbone interact. energy: -2.537 local terms energy: -198.176371 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -556.149372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149372 (E_RNA) where: Base-Base interactions energy: -367.306 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.571 local terms energy: -188.272660 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -359.250711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.250711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.250711 (E_RNA) where: Base-Base interactions energy: -175.583 where: short stacking energy: -91.570 Base-Backbone interact. energy: -0.146 local terms energy: -183.521608 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -444.436892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.436892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.436892 (E_RNA) where: Base-Base interactions energy: -276.274 where: short stacking energy: -107.517 Base-Backbone interact. energy: 0.100 local terms energy: -168.262610 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -211.092209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.092209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.092209 (E_RNA) where: Base-Base interactions energy: -72.756 where: short stacking energy: -62.355 Base-Backbone interact. energy: 2.019 local terms energy: -140.355486 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: 7.273 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -826.538633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.538633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.538633 (E_RNA) where: Base-Base interactions energy: -567.738 where: short stacking energy: -256.381 Base-Backbone interact. energy: -2.882 local terms energy: -255.919279 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -72.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -835.478544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.478544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.478544 (E_RNA) where: Base-Base interactions energy: -591.634 where: short stacking energy: -252.607 Base-Backbone interact. energy: -0.504 local terms energy: -243.339820 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -70.753 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: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -770.278962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.278962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.278962 (E_RNA) where: Base-Base interactions energy: -517.749 where: short stacking energy: -219.576 Base-Backbone interact. energy: -1.598 local terms energy: -250.932178 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -38.358 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: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -747.869070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.869070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.869070 (E_RNA) where: Base-Base interactions energy: -497.863 where: short stacking energy: -215.002 Base-Backbone interact. energy: -0.303 local terms energy: -249.703037 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -748.812890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.812890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.812890 (E_RNA) where: Base-Base interactions energy: -525.962 where: short stacking energy: -213.515 Base-Backbone interact. energy: -1.634 local terms energy: -221.217311 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -588.276003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276003 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -162.240 Base-Backbone interact. energy: -1.978 local terms energy: -207.667108 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -566.955476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.955476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955476 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -154.078 Base-Backbone interact. energy: -2.302 local terms energy: -183.372383 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -355.744751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.744751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.744751 (E_RNA) where: Base-Base interactions energy: -195.837 where: short stacking energy: -115.229 Base-Backbone interact. energy: -1.892 local terms energy: -158.015431 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -448.754476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.754476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.754476 (E_RNA) where: Base-Base interactions energy: -294.080 where: short stacking energy: -128.722 Base-Backbone interact. energy: 0.549 local terms energy: -155.223662 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -16.205 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: 160 Temperature: 1.350000 Total energy: -228.838428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.838428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.838428 (E_RNA) where: Base-Base interactions energy: -89.688 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.531 local terms energy: -138.618903 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: 7.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -826.215443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.215443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.215443 (E_RNA) where: Base-Base interactions energy: -579.127 where: short stacking energy: -244.973 Base-Backbone interact. energy: -1.098 local terms energy: -245.989860 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -73.207 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -830.296570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.296570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.296570 (E_RNA) where: Base-Base interactions energy: -586.528 where: short stacking energy: -252.913 Base-Backbone interact. energy: -1.644 local terms energy: -242.124816 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -73.186 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: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -767.129573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.129573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.129573 (E_RNA) where: Base-Base interactions energy: -528.651 where: short stacking energy: -221.838 Base-Backbone interact. energy: -1.352 local terms energy: -237.126931 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -62.619 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: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -751.694007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.694007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.694007 (E_RNA) where: Base-Base interactions energy: -506.599 where: short stacking energy: -208.037 Base-Backbone interact. energy: 0.313 local terms energy: -245.408369 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -60.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -738.333338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.333338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.333338 (E_RNA) where: Base-Base interactions energy: -507.725 where: short stacking energy: -199.042 Base-Backbone interact. energy: -3.988 local terms energy: -226.620341 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -23.536 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: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -601.940235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.940235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940235 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.988 local terms energy: -204.431892 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -44.739 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -607.391373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.391373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.391373 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -164.156 Base-Backbone interact. energy: -1.708 local terms energy: -223.753938 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -40.125 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -484.362309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.362309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.362309 (E_RNA) where: Base-Base interactions energy: -309.380 where: short stacking energy: -133.603 Base-Backbone interact. energy: -1.412 local terms energy: -173.570166 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -330.956431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.956431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.956431 (E_RNA) where: Base-Base interactions energy: -170.922 where: short stacking energy: -101.482 Base-Backbone interact. energy: 0.425 local terms energy: -160.459423 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -12.156 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: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -225.090828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.090828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.090828 (E_RNA) where: Base-Base interactions energy: -94.469 where: short stacking energy: -50.114 Base-Backbone interact. energy: 2.226 local terms energy: -132.847450 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: 4.275 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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -828.624749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.624749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.624749 (E_RNA) where: Base-Base interactions energy: -567.397 where: short stacking energy: -246.673 Base-Backbone interact. energy: -1.717 local terms energy: -259.510887 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -66.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -827.718970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.718970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.718970 (E_RNA) where: Base-Base interactions energy: -570.744 where: short stacking energy: -241.747 Base-Backbone interact. energy: -1.045 local terms energy: -255.929873 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -71.781 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: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -770.982062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.982062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.982062 (E_RNA) where: Base-Base interactions energy: -534.125 where: short stacking energy: -220.975 Base-Backbone interact. energy: -1.910 local terms energy: -234.946974 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -61.706 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -738.874860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.874860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.874860 (E_RNA) where: Base-Base interactions energy: -490.388 where: short stacking energy: -224.860 Base-Backbone interact. energy: -1.844 local terms energy: -246.642596 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -67.123 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: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -718.565974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.565974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.565974 (E_RNA) where: Base-Base interactions energy: -514.404 where: short stacking energy: -232.174 Base-Backbone interact. energy: -1.607 local terms energy: -202.554588 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -56.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -577.457738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.457738 (E_RNA) where: Base-Base interactions energy: -377.280 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.680 local terms energy: -199.497586 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -627.226048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.226048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.226048 (E_RNA) where: Base-Base interactions energy: -436.253 where: short stacking energy: -184.523 Base-Backbone interact. energy: -1.371 local terms energy: -189.601811 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -476.448520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.448520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.448520 (E_RNA) where: Base-Base interactions energy: -295.108 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.976 local terms energy: -180.364987 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -331.897098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.897098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.897098 (E_RNA) where: Base-Base interactions energy: -171.117 where: short stacking energy: -93.323 Base-Backbone interact. energy: 1.170 local terms energy: -161.950785 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -8.593 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -213.839905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.839905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.839905 (E_RNA) where: Base-Base interactions energy: -66.381 where: short stacking energy: -56.781 Base-Backbone interact. energy: 1.599 local terms energy: -149.058530 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: 12.591 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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -820.626105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.626105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.626105 (E_RNA) where: Base-Base interactions energy: -557.999 where: short stacking energy: -241.217 Base-Backbone interact. energy: -0.598 local terms energy: -262.028408 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -70.140 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: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -821.724692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.724692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.724692 (E_RNA) where: Base-Base interactions energy: -566.830 where: short stacking energy: -246.731 Base-Backbone interact. energy: -1.834 local terms energy: -253.060758 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -31.466 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -764.311250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.311250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.311250 (E_RNA) where: Base-Base interactions energy: -517.578 where: short stacking energy: -211.298 Base-Backbone interact. energy: -0.645 local terms energy: -246.088408 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -62.270 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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -753.936759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.936759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.936759 (E_RNA) where: Base-Base interactions energy: -518.970 where: short stacking energy: -200.742 Base-Backbone interact. energy: -2.219 local terms energy: -232.747769 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -720.791326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.791326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.791326 (E_RNA) where: Base-Base interactions energy: -482.988 where: short stacking energy: -213.597 Base-Backbone interact. energy: -2.668 local terms energy: -235.135487 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -649.581940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.581940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.581940 (E_RNA) where: Base-Base interactions energy: -451.306 where: short stacking energy: -183.486 Base-Backbone interact. energy: 0.247 local terms energy: -198.523212 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -559.508917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.508917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.508917 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -156.680 Base-Backbone interact. energy: -1.119 local terms energy: -184.587366 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -27.858 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -479.558404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.558404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.558404 (E_RNA) where: Base-Base interactions energy: -302.915 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.890 local terms energy: -175.753395 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -24.574 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: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -336.388466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.388466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.388466 (E_RNA) where: Base-Base interactions energy: -187.017 where: short stacking energy: -92.519 Base-Backbone interact. energy: -1.082 local terms energy: -148.289794 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -216.414953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.414953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.414953 (E_RNA) where: Base-Base interactions energy: -59.453 where: short stacking energy: -54.362 Base-Backbone interact. energy: -0.431 local terms energy: -156.530928 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -842.284448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.284448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.284448 (E_RNA) where: Base-Base interactions energy: -589.241 where: short stacking energy: -270.782 Base-Backbone interact. energy: -0.646 local terms energy: -252.397299 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -71.130 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -794.432365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.432365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.432365 (E_RNA) where: Base-Base interactions energy: -531.271 where: short stacking energy: -230.135 Base-Backbone interact. energy: -2.605 local terms energy: -260.556394 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -770.847975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.847975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.847975 (E_RNA) where: Base-Base interactions energy: -534.086 where: short stacking energy: -212.996 Base-Backbone interact. energy: -1.123 local terms energy: -235.638763 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -741.275482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.275482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.275482 (E_RNA) where: Base-Base interactions energy: -515.348 where: short stacking energy: -212.847 Base-Backbone interact. energy: -1.826 local terms energy: -224.100786 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -57.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -696.577960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.577960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.577960 (E_RNA) where: Base-Base interactions energy: -468.236 where: short stacking energy: -187.259 Base-Backbone interact. energy: -1.061 local terms energy: -227.280499 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -686.385539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.385539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.385539 (E_RNA) where: Base-Base interactions energy: -454.706 where: short stacking energy: -191.195 Base-Backbone interact. energy: -1.095 local terms energy: -230.584691 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -57.229 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -597.203708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.203708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.203708 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -174.072 Base-Backbone interact. energy: 0.135 local terms energy: -215.759928 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -52.327 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -496.679639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.679639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.679639 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -144.832 Base-Backbone interact. energy: -1.131 local terms energy: -170.272530 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -31.736 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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -342.861104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.861104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.861104 (E_RNA) where: Base-Base interactions energy: -174.867 where: short stacking energy: -108.434 Base-Backbone interact. energy: 0.585 local terms energy: -168.579190 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -24.567 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: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -211.982851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.982851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.982851 (E_RNA) where: Base-Base interactions energy: -92.493 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.199 local terms energy: -119.290507 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: 2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -833.198977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.198977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.198977 (E_RNA) where: Base-Base interactions energy: -573.001 where: short stacking energy: -240.969 Base-Backbone interact. energy: -0.111 local terms energy: -260.087123 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -802.091217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.091217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.091217 (E_RNA) where: Base-Base interactions energy: -548.261 where: short stacking energy: -236.672 Base-Backbone interact. energy: -1.211 local terms energy: -252.619319 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -769.110268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.110268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.110268 (E_RNA) where: Base-Base interactions energy: -532.111 where: short stacking energy: -229.330 Base-Backbone interact. energy: -0.695 local terms energy: -236.304966 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -57.127 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -743.466238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.466238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.466238 (E_RNA) where: Base-Base interactions energy: -513.864 where: short stacking energy: -212.462 Base-Backbone interact. energy: 0.682 local terms energy: -230.284227 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -65.157 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: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -710.512786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.512786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.512786 (E_RNA) where: Base-Base interactions energy: -487.565 where: short stacking energy: -189.446 Base-Backbone interact. energy: -0.799 local terms energy: -222.148758 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -679.909868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.909868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.909868 (E_RNA) where: Base-Base interactions energy: -479.068 where: short stacking energy: -190.601 Base-Backbone interact. energy: -1.583 local terms energy: -199.257903 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -52.947 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -557.800112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.800112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800112 (E_RNA) where: Base-Base interactions energy: -370.011 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.013 local terms energy: -187.776023 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -492.162370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.162370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.162370 (E_RNA) where: Base-Base interactions energy: -318.932 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.380 local terms energy: -172.850748 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -346.433413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.433413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.433413 (E_RNA) where: Base-Base interactions energy: -177.889 where: short stacking energy: -109.555 Base-Backbone interact. energy: 1.596 local terms energy: -170.140088 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -24.883 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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -218.440614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.440614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.440614 (E_RNA) where: Base-Base interactions energy: -96.857 where: short stacking energy: -66.808 Base-Backbone interact. energy: -1.387 local terms energy: -120.196726 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -5.369 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: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -819.496157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.496157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.496157 (E_RNA) where: Base-Base interactions energy: -567.672 where: short stacking energy: -247.148 Base-Backbone interact. energy: 0.819 local terms energy: -252.643316 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -69.604 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: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -833.925806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.925806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.925806 (E_RNA) where: Base-Base interactions energy: -577.742 where: short stacking energy: -249.084 Base-Backbone interact. energy: -0.523 local terms energy: -255.660290 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -74.657 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: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -769.568497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.568497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.568497 (E_RNA) where: Base-Base interactions energy: -528.033 where: short stacking energy: -217.517 Base-Backbone interact. energy: -0.088 local terms energy: -241.447024 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -779.476795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.476795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.476795 (E_RNA) where: Base-Base interactions energy: -546.651 where: short stacking energy: -209.749 Base-Backbone interact. energy: -1.861 local terms energy: -230.964650 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -54.292 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -701.532863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.532863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.532863 (E_RNA) where: Base-Base interactions energy: -484.061 where: short stacking energy: -209.275 Base-Backbone interact. energy: 0.212 local terms energy: -217.683680 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -679.198540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.198540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.198540 (E_RNA) where: Base-Base interactions energy: -470.694 where: short stacking energy: -200.226 Base-Backbone interact. energy: 1.849 local terms energy: -210.353217 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -577.212074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.212074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212074 (E_RNA) where: Base-Base interactions energy: -393.803 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.779 local terms energy: -182.630150 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -503.353444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.353444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.353444 (E_RNA) where: Base-Base interactions energy: -318.206 where: short stacking energy: -137.636 Base-Backbone interact. energy: -1.773 local terms energy: -183.374402 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -344.090568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.090568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.090568 (E_RNA) where: Base-Base interactions energy: -183.585 where: short stacking energy: -92.488 Base-Backbone interact. energy: 1.612 local terms energy: -162.117824 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -12.480 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: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -200.056679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.056679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.056679 (E_RNA) where: Base-Base interactions energy: -69.029 where: short stacking energy: -57.176 Base-Backbone interact. energy: 1.431 local terms energy: -132.458420 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: 3.530 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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -827.488552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.488552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.488552 (E_RNA) where: Base-Base interactions energy: -566.923 where: short stacking energy: -239.640 Base-Backbone interact. energy: -1.548 local terms energy: -259.017355 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -70.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -832.078662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.078662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.078662 (E_RNA) where: Base-Base interactions energy: -577.361 where: short stacking energy: -270.544 Base-Backbone interact. energy: -0.467 local terms energy: -254.251091 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -73.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -730.920260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.920260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.920260 (E_RNA) where: Base-Base interactions energy: -500.604 where: short stacking energy: -199.269 Base-Backbone interact. energy: 2.932 local terms energy: -233.248708 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -764.966933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.966933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.966933 (E_RNA) where: Base-Base interactions energy: -533.735 where: short stacking energy: -222.228 Base-Backbone interact. energy: -2.466 local terms energy: -228.766032 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -53.930 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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -709.435631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.435631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.435631 (E_RNA) where: Base-Base interactions energy: -481.558 where: short stacking energy: -190.052 Base-Backbone interact. energy: -1.220 local terms energy: -226.658384 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -50.161 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: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -659.714754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.714754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.714754 (E_RNA) where: Base-Base interactions energy: -447.537 where: short stacking energy: -193.181 Base-Backbone interact. energy: 0.959 local terms energy: -213.136737 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -47.992 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -547.409057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.409057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409057 (E_RNA) where: Base-Base interactions energy: -360.405 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.933 local terms energy: -186.070929 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -509.939414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.939414 (E_RNA) where: Base-Base interactions energy: -310.595 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.503 local terms energy: -198.842267 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -39.842 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -337.955053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.955053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.955053 (E_RNA) where: Base-Base interactions energy: -195.739 where: short stacking energy: -98.526 Base-Backbone interact. energy: -0.347 local terms energy: -141.869034 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -2.808 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -226.205847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.205847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.205847 (E_RNA) where: Base-Base interactions energy: -89.849 where: short stacking energy: -35.948 Base-Backbone interact. energy: 1.391 local terms energy: -137.747701 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: 10.424 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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -810.177677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.177677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.177677 (E_RNA) where: Base-Base interactions energy: -546.474 where: short stacking energy: -235.146 Base-Backbone interact. energy: -0.666 local terms energy: -263.037989 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -71.403 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -828.938017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.938017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.938017 (E_RNA) where: Base-Base interactions energy: -570.058 where: short stacking energy: -249.483 Base-Backbone interact. energy: -2.325 local terms energy: -256.555375 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -777.072756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.072756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.072756 (E_RNA) where: Base-Base interactions energy: -555.327 where: short stacking energy: -226.165 Base-Backbone interact. energy: -0.048 local terms energy: -221.697990 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -701.963877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.963877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.963877 (E_RNA) where: Base-Base interactions energy: -456.281 where: short stacking energy: -195.115 Base-Backbone interact. energy: -0.575 local terms energy: -245.108038 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -56.171 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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -690.171588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.171588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.171588 (E_RNA) where: Base-Base interactions energy: -474.343 where: short stacking energy: -190.244 Base-Backbone interact. energy: -1.804 local terms energy: -214.023890 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -684.131793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.131793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.131793 (E_RNA) where: Base-Base interactions energy: -474.693 where: short stacking energy: -200.798 Base-Backbone interact. energy: -0.502 local terms energy: -208.937394 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -55.084 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: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -531.224533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.224533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.224533 (E_RNA) where: Base-Base interactions energy: -368.111 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.965 local terms energy: -162.148872 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -22.220 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -559.098466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.098466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098466 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -163.483 Base-Backbone interact. energy: 2.839 local terms energy: -194.464749 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -38.721 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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -349.063255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.063255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.063255 (E_RNA) where: Base-Base interactions energy: -192.228 where: short stacking energy: -103.261 Base-Backbone interact. energy: 0.737 local terms energy: -157.572586 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -9.442 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: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -210.936032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.936032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.936032 (E_RNA) where: Base-Base interactions energy: -68.100 where: short stacking energy: -56.651 Base-Backbone interact. energy: -0.857 local terms energy: -141.979587 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: 5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -811.679900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.679900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.679900 (E_RNA) where: Base-Base interactions energy: -550.307 where: short stacking energy: -236.194 Base-Backbone interact. energy: -0.791 local terms energy: -260.581415 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -73.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -828.575598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.575598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.575598 (E_RNA) where: Base-Base interactions energy: -564.137 where: short stacking energy: -244.803 Base-Backbone interact. energy: -2.433 local terms energy: -262.004826 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -67.810 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -781.310201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.310201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.310201 (E_RNA) where: Base-Base interactions energy: -552.077 where: short stacking energy: -222.318 Base-Backbone interact. energy: 0.021 local terms energy: -229.253801 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -709.144224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.144224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.144224 (E_RNA) where: Base-Base interactions energy: -460.436 where: short stacking energy: -202.013 Base-Backbone interact. energy: -0.905 local terms energy: -247.802515 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -690.829232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.829232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.829232 (E_RNA) where: Base-Base interactions energy: -460.135 where: short stacking energy: -212.583 Base-Backbone interact. energy: -1.799 local terms energy: -228.894408 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -669.838144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.838144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.838144 (E_RNA) where: Base-Base interactions energy: -476.590 where: short stacking energy: -202.070 Base-Backbone interact. energy: -0.014 local terms energy: -193.233704 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.923 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -497.672323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.672323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.672323 (E_RNA) where: Base-Base interactions energy: -317.471 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.103 local terms energy: -180.098429 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -33.682 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -576.582143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.582143 (E_RNA) where: Base-Base interactions energy: -386.116 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.166 local terms energy: -190.300555 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -30.692 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -354.565082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.565082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.565082 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -99.016 Base-Backbone interact. energy: -0.912 local terms energy: -174.044814 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -212.519791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.519791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.519791 (E_RNA) where: Base-Base interactions energy: -79.433 where: short stacking energy: -61.338 Base-Backbone interact. energy: 0.218 local terms energy: -133.305679 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -7.170 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: 170 Temperature: 0.900000 Total energy: -830.431653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.431653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.431653 (E_RNA) where: Base-Base interactions energy: -567.704 where: short stacking energy: -253.760 Base-Backbone interact. energy: 0.212 local terms energy: -262.939394 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -797.810786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.810786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.810786 (E_RNA) where: Base-Base interactions energy: -545.947 where: short stacking energy: -247.939 Base-Backbone interact. energy: -1.980 local terms energy: -249.884126 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -66.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -794.311772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.311772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.311772 (E_RNA) where: Base-Base interactions energy: -551.403 where: short stacking energy: -225.128 Base-Backbone interact. energy: -1.168 local terms energy: -241.740904 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -58.785 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -756.435893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.435893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.435893 (E_RNA) where: Base-Base interactions energy: -512.235 where: short stacking energy: -213.981 Base-Backbone interact. energy: -1.841 local terms energy: -242.359821 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -62.081 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -696.489010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.489010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.489010 (E_RNA) where: Base-Base interactions energy: -476.144 where: short stacking energy: -200.355 Base-Backbone interact. energy: 3.961 local terms energy: -224.306624 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -674.151679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.151679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.151679 (E_RNA) where: Base-Base interactions energy: -452.058 where: short stacking energy: -180.031 Base-Backbone interact. energy: -0.819 local terms energy: -221.275282 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -581.009792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.009792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009792 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.590 local terms energy: -208.536828 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -46.797 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -489.997383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.997383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.997383 (E_RNA) where: Base-Base interactions energy: -309.906 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.588 local terms energy: -179.503574 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -364.938061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.938061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.938061 (E_RNA) where: Base-Base interactions energy: -202.582 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.086 local terms energy: -162.269471 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -216.860887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.860887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.860887 (E_RNA) where: Base-Base interactions energy: -82.841 where: short stacking energy: -64.331 Base-Backbone interact. energy: 3.228 local terms energy: -137.247884 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: 1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -843.482393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.482393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.482393 (E_RNA) where: Base-Base interactions energy: -588.023 where: short stacking energy: -251.019 Base-Backbone interact. energy: -1.375 local terms energy: -254.084580 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -74.995 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -791.694903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.694903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.694903 (E_RNA) where: Base-Base interactions energy: -542.007 where: short stacking energy: -239.582 Base-Backbone interact. energy: -0.203 local terms energy: -249.485097 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -795.625558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.625558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.625558 (E_RNA) where: Base-Base interactions energy: -562.519 where: short stacking energy: -244.660 Base-Backbone interact. energy: -0.517 local terms energy: -232.589403 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -63.735 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -744.182302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.182302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.182302 (E_RNA) where: Base-Base interactions energy: -495.027 where: short stacking energy: -195.839 Base-Backbone interact. energy: 0.108 local terms energy: -249.263048 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -53.316 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -698.442025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.442025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.442025 (E_RNA) where: Base-Base interactions energy: -483.637 where: short stacking energy: -194.708 Base-Backbone interact. energy: 0.670 local terms energy: -215.475579 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -57.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -625.945579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.945579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.945579 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -185.015 Base-Backbone interact. energy: -0.558 local terms energy: -219.334154 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -55.068 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: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -632.176337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.176337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.176337 (E_RNA) where: Base-Base interactions energy: -430.696 where: short stacking energy: -188.837 Base-Backbone interact. energy: -0.669 local terms energy: -200.811894 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -490.523853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.523853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.523853 (E_RNA) where: Base-Base interactions energy: -301.948 where: short stacking energy: -135.747 Base-Backbone interact. energy: 0.006 local terms energy: -188.581987 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -34.226 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -383.619258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.619258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.619258 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -127.211 Base-Backbone interact. energy: 1.740 local terms energy: -176.079210 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -214.241545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.241545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.241545 (E_RNA) where: Base-Base interactions energy: -67.734 where: short stacking energy: -53.484 Base-Backbone interact. energy: -0.945 local terms energy: -145.562272 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: 10.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -842.425844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.425844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.425844 (E_RNA) where: Base-Base interactions energy: -581.067 where: short stacking energy: -250.246 Base-Backbone interact. energy: -1.849 local terms energy: -259.509672 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -74.477 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -773.282896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.282896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.282896 (E_RNA) where: Base-Base interactions energy: -530.476 where: short stacking energy: -218.948 Base-Backbone interact. energy: -0.602 local terms energy: -242.204044 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -63.641 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -790.004182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.004182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.004182 (E_RNA) where: Base-Base interactions energy: -550.709 where: short stacking energy: -215.805 Base-Backbone interact. energy: -0.663 local terms energy: -238.632624 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -62.309 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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -703.911700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.911700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.911700 (E_RNA) where: Base-Base interactions energy: -482.071 where: short stacking energy: -180.319 Base-Backbone interact. energy: -1.813 local terms energy: -220.026922 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -701.435586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.435586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.435586 (E_RNA) where: Base-Base interactions energy: -474.255 where: short stacking energy: -190.840 Base-Backbone interact. energy: -0.818 local terms energy: -226.363125 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -48.911 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: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -610.154260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.154260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.154260 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.890 local terms energy: -207.028835 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -630.189456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.189456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.189456 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -192.717 Base-Backbone interact. energy: -1.342 local terms energy: -194.508408 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -44.376 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -488.906254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.906254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.906254 (E_RNA) where: Base-Base interactions energy: -301.133 where: short stacking energy: -131.224 Base-Backbone interact. energy: 0.513 local terms energy: -188.286257 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -28.130 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -332.827281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.827281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.827281 (E_RNA) where: Base-Base interactions energy: -171.365 where: short stacking energy: -83.439 Base-Backbone interact. energy: -0.584 local terms energy: -160.878384 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -222.388199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.388199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.388199 (E_RNA) where: Base-Base interactions energy: -92.577 where: short stacking energy: -59.838 Base-Backbone interact. energy: -0.985 local terms energy: -128.826910 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -835.232417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.232417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.232417 (E_RNA) where: Base-Base interactions energy: -573.049 where: short stacking energy: -250.750 Base-Backbone interact. energy: -1.714 local terms energy: -260.469067 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -70.302 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: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -820.537206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.537206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.537206 (E_RNA) where: Base-Base interactions energy: -567.803 where: short stacking energy: -224.905 Base-Backbone interact. energy: -1.673 local terms energy: -251.061409 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -68.822 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -774.040798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.040798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.040798 (E_RNA) where: Base-Base interactions energy: -521.522 where: short stacking energy: -233.272 Base-Backbone interact. energy: -3.012 local terms energy: -249.507524 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -745.704121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.704121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.704121 (E_RNA) where: Base-Base interactions energy: -518.159 where: short stacking energy: -195.258 Base-Backbone interact. energy: -0.154 local terms energy: -227.390776 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -683.587060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.587060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.587060 (E_RNA) where: Base-Base interactions energy: -465.018 where: short stacking energy: -198.681 Base-Backbone interact. energy: -0.191 local terms energy: -218.378397 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -49.071 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -643.691151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.691151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.691151 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -175.935 Base-Backbone interact. energy: -2.441 local terms energy: -194.291125 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -561.682774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682774 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -175.055 Base-Backbone interact. energy: -0.652 local terms energy: -196.334031 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -40.241 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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -480.304402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.304402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.304402 (E_RNA) where: Base-Base interactions energy: -306.245 where: short stacking energy: -128.906 Base-Backbone interact. energy: -2.666 local terms energy: -171.393054 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -322.079499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.079499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.079499 (E_RNA) where: Base-Base interactions energy: -184.474 where: short stacking energy: -96.828 Base-Backbone interact. energy: 0.412 local terms energy: -138.017147 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -214.398386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.398386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.398386 (E_RNA) where: Base-Base interactions energy: -64.222 where: short stacking energy: -47.015 Base-Backbone interact. energy: -0.165 local terms energy: -150.011029 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: 1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -834.528879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.528879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.528879 (E_RNA) where: Base-Base interactions energy: -579.934 where: short stacking energy: -243.334 Base-Backbone interact. energy: -3.761 local terms energy: -250.833924 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -71.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -821.208706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.208706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.208706 (E_RNA) where: Base-Base interactions energy: -571.173 where: short stacking energy: -244.680 Base-Backbone interact. energy: -2.439 local terms energy: -247.596931 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -766.586768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.586768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.586768 (E_RNA) where: Base-Base interactions energy: -525.711 where: short stacking energy: -203.427 Base-Backbone interact. energy: -1.017 local terms energy: -239.859027 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -739.505787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.505787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.505787 (E_RNA) where: Base-Base interactions energy: -510.115 where: short stacking energy: -216.736 Base-Backbone interact. energy: -0.764 local terms energy: -228.626613 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -59.894 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: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -668.310676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.310676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.310676 (E_RNA) where: Base-Base interactions energy: -464.845 where: short stacking energy: -188.696 Base-Backbone interact. energy: -0.171 local terms energy: -203.295085 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -43.925 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -655.353549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.353549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.353549 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -182.951 Base-Backbone interact. energy: -0.242 local terms energy: -235.893683 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -566.822994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.822994 (E_RNA) where: Base-Base interactions energy: -355.069 where: short stacking energy: -155.291 Base-Backbone interact. energy: -1.285 local terms energy: -210.469650 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -516.281050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.281050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.281050 (E_RNA) where: Base-Base interactions energy: -327.392 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.438 local terms energy: -188.451084 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -35.924 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -346.235530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.235530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.235530 (E_RNA) where: Base-Base interactions energy: -187.531 where: short stacking energy: -89.338 Base-Backbone interact. energy: -0.686 local terms energy: -158.017933 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -214.687053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.687053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.687053 (E_RNA) where: Base-Base interactions energy: -63.671 where: short stacking energy: -48.544 Base-Backbone interact. energy: 2.172 local terms energy: -153.187469 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: 3.365 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -835.182376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.182376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.182376 (E_RNA) where: Base-Base interactions energy: -597.708 where: short stacking energy: -236.573 Base-Backbone interact. energy: -1.347 local terms energy: -236.126516 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -811.552241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.552241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.552241 (E_RNA) where: Base-Base interactions energy: -559.711 where: short stacking energy: -237.584 Base-Backbone interact. energy: -1.442 local terms energy: -250.398836 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -751.107138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.107138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.107138 (E_RNA) where: Base-Base interactions energy: -512.503 where: short stacking energy: -203.953 Base-Backbone interact. energy: 0.774 local terms energy: -239.378006 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -759.982313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.982313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.982313 (E_RNA) where: Base-Base interactions energy: -509.335 where: short stacking energy: -220.363 Base-Backbone interact. energy: -3.572 local terms energy: -247.075873 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -64.367 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -703.992032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.992032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.992032 (E_RNA) where: Base-Base interactions energy: -490.727 where: short stacking energy: -207.289 Base-Backbone interact. energy: -4.104 local terms energy: -209.161029 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -634.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.832329 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.949 local terms energy: -203.682811 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -572.536761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536761 (E_RNA) where: Base-Base interactions energy: -376.602 where: short stacking energy: -171.392 Base-Backbone interact. energy: 0.724 local terms energy: -196.658649 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -469.176556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.176556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.176556 (E_RNA) where: Base-Base interactions energy: -307.398 where: short stacking energy: -133.402 Base-Backbone interact. energy: -0.019 local terms energy: -161.759055 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -332.155243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.155243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.155243 (E_RNA) where: Base-Base interactions energy: -187.063 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.828 local terms energy: -144.264126 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -28.395 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -227.431949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.431949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.431949 (E_RNA) where: Base-Base interactions energy: -91.412 where: short stacking energy: -69.469 Base-Backbone interact. energy: -1.786 local terms energy: -134.233698 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -2.717 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: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -840.404525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.404525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.404525 (E_RNA) where: Base-Base interactions energy: -590.622 where: short stacking energy: -244.505 Base-Backbone interact. energy: -1.282 local terms energy: -248.501009 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -35.555 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -804.247665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.247665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.247665 (E_RNA) where: Base-Base interactions energy: -549.112 where: short stacking energy: -241.812 Base-Backbone interact. energy: -0.509 local terms energy: -254.626050 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -740.769252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.769252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.769252 (E_RNA) where: Base-Base interactions energy: -519.842 where: short stacking energy: -212.911 Base-Backbone interact. energy: -0.373 local terms energy: -220.554515 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -63.077 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -744.037212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.037212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.037212 (E_RNA) where: Base-Base interactions energy: -503.409 where: short stacking energy: -217.744 Base-Backbone interact. energy: -3.481 local terms energy: -237.147673 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -63.640 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -699.466984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.466984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.466984 (E_RNA) where: Base-Base interactions energy: -472.182 where: short stacking energy: -193.999 Base-Backbone interact. energy: -1.794 local terms energy: -225.490908 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -57.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -634.503395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.503395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.503395 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -186.903 Base-Backbone interact. energy: -0.037 local terms energy: -199.800697 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -573.420427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.420427 (E_RNA) where: Base-Base interactions energy: -370.777 where: short stacking energy: -160.833 Base-Backbone interact. energy: 0.369 local terms energy: -203.012502 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -38.314 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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -487.164219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.164219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.164219 (E_RNA) where: Base-Base interactions energy: -325.997 where: short stacking energy: -151.023 Base-Backbone interact. energy: 0.275 local terms energy: -161.442839 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -30.319 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -338.391360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.391360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.391360 (E_RNA) where: Base-Base interactions energy: -209.302 where: short stacking energy: -102.261 Base-Backbone interact. energy: -1.155 local terms energy: -127.934612 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -8.582 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -204.549452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.549452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.549452 (E_RNA) where: Base-Base interactions energy: -85.044 where: short stacking energy: -65.013 Base-Backbone interact. energy: -1.022 local terms energy: -118.482753 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: 12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -831.062292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.062292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.062292 (E_RNA) where: Base-Base interactions energy: -575.075 where: short stacking energy: -241.196 Base-Backbone interact. energy: -2.962 local terms energy: -253.025544 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -774.554718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.554718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.554718 (E_RNA) where: Base-Base interactions energy: -543.588 where: short stacking energy: -210.992 Base-Backbone interact. energy: 0.892 local terms energy: -231.858415 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -795.516516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.516516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.516516 (E_RNA) where: Base-Base interactions energy: -548.609 where: short stacking energy: -229.069 Base-Backbone interact. energy: -1.306 local terms energy: -245.601520 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -61.578 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -739.421657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.421657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.421657 (E_RNA) where: Base-Base interactions energy: -493.647 where: short stacking energy: -220.911 Base-Backbone interact. energy: -2.401 local terms energy: -243.372986 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -65.254 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -699.530047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.530047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.530047 (E_RNA) where: Base-Base interactions energy: -485.147 where: short stacking energy: -203.598 Base-Backbone interact. energy: 3.299 local terms energy: -217.682034 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -59.125 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -615.841352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.841352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.841352 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -182.176 Base-Backbone interact. energy: -0.700 local terms energy: -210.539854 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -571.060392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060392 (E_RNA) where: Base-Base interactions energy: -374.175 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.886 local terms energy: -195.998648 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -539.422307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.422307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.422307 (E_RNA) where: Base-Base interactions energy: -331.181 where: short stacking energy: -169.261 Base-Backbone interact. energy: -1.331 local terms energy: -206.910505 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -342.416021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.416021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.416021 (E_RNA) where: Base-Base interactions energy: -190.109 where: short stacking energy: -105.671 Base-Backbone interact. energy: 1.549 local terms energy: -153.856016 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -198.798679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.798679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.798679 (E_RNA) where: Base-Base interactions energy: -78.474 where: short stacking energy: -63.099 Base-Backbone interact. energy: 0.505 local terms energy: -120.829705 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -11.263 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -834.433784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.433784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.433784 (E_RNA) where: Base-Base interactions energy: -585.748 where: short stacking energy: -243.975 Base-Backbone interact. energy: -1.914 local terms energy: -246.771592 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -66.805 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -781.174740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.174740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.174740 (E_RNA) where: Base-Base interactions energy: -550.755 where: short stacking energy: -213.641 Base-Backbone interact. energy: -1.073 local terms energy: -229.346331 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -798.803187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.803187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.803187 (E_RNA) where: Base-Base interactions energy: -534.397 where: short stacking energy: -237.612 Base-Backbone interact. energy: -0.113 local terms energy: -264.293433 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -70.062 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -736.818229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.818229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.818229 (E_RNA) where: Base-Base interactions energy: -512.933 where: short stacking energy: -220.690 Base-Backbone interact. energy: -2.557 local terms energy: -221.328641 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -56.400 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -704.451601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.451601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.451601 (E_RNA) where: Base-Base interactions energy: -471.804 where: short stacking energy: -186.258 Base-Backbone interact. energy: -2.369 local terms energy: -230.279017 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -57.119 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -615.549541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.549541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.549541 (E_RNA) where: Base-Base interactions energy: -404.108 where: short stacking energy: -186.087 Base-Backbone interact. energy: -0.658 local terms energy: -210.783311 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -41.954 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -579.044040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044040 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -162.145 Base-Backbone interact. energy: -1.665 local terms energy: -190.807301 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -35.687 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -505.653514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.653514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.653514 (E_RNA) where: Base-Base interactions energy: -318.761 where: short stacking energy: -150.054 Base-Backbone interact. energy: 1.134 local terms energy: -188.026992 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -24.184 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -363.790717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.790717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.790717 (E_RNA) where: Base-Base interactions energy: -191.867 where: short stacking energy: -121.358 Base-Backbone interact. energy: -0.336 local terms energy: -171.587199 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -19.370 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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -268.472608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.472608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.472608 (E_RNA) where: Base-Base interactions energy: -113.465 where: short stacking energy: -78.225 Base-Backbone interact. energy: 5.144 local terms energy: -160.152223 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -829.223642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.223642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.223642 (E_RNA) where: Base-Base interactions energy: -575.920 where: short stacking energy: -235.431 Base-Backbone interact. energy: -0.934 local terms energy: -252.369309 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -61.111 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -824.364533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.364533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.364533 (E_RNA) where: Base-Base interactions energy: -561.718 where: short stacking energy: -247.838 Base-Backbone interact. energy: -0.799 local terms energy: -261.848193 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -71.128 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -765.662055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.662055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.662055 (E_RNA) where: Base-Base interactions energy: -533.199 where: short stacking energy: -215.339 Base-Backbone interact. energy: -0.740 local terms energy: -231.723146 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -64.168 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -723.224940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.224940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.224940 (E_RNA) where: Base-Base interactions energy: -498.443 where: short stacking energy: -188.397 Base-Backbone interact. energy: 1.003 local terms energy: -225.784602 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -715.426953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.426953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.426953 (E_RNA) where: Base-Base interactions energy: -485.853 where: short stacking energy: -209.653 Base-Backbone interact. energy: -0.659 local terms energy: -228.915547 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -612.946230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.946230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.946230 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.959 local terms energy: -214.017683 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -566.082295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.082295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.082295 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.867 local terms energy: -175.276891 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -481.761354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.761354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.761354 (E_RNA) where: Base-Base interactions energy: -306.721 where: short stacking energy: -128.185 Base-Backbone interact. energy: -0.943 local terms energy: -174.098055 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -380.560823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.560823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.560823 (E_RNA) where: Base-Base interactions energy: -233.103 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.991 local terms energy: -146.466338 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -16.643 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: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -301.259298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.259298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.259298 (E_RNA) where: Base-Base interactions energy: -143.853 where: short stacking energy: -73.156 Base-Backbone interact. energy: 0.951 local terms energy: -158.357924 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: 0.076 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -837.839444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.839444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.839444 (E_RNA) where: Base-Base interactions energy: -580.078 where: short stacking energy: -237.732 Base-Backbone interact. energy: -0.349 local terms energy: -257.412339 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -37.968 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -830.457598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.457598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.457598 (E_RNA) where: Base-Base interactions energy: -579.288 where: short stacking energy: -261.151 Base-Backbone interact. energy: -2.282 local terms energy: -248.887621 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -70.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -727.162461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.162461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.162461 (E_RNA) where: Base-Base interactions energy: -497.877 where: short stacking energy: -187.030 Base-Backbone interact. energy: 0.678 local terms energy: -229.963501 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -48.664 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -730.248567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.248567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.248567 (E_RNA) where: Base-Base interactions energy: -497.728 where: short stacking energy: -208.343 Base-Backbone interact. energy: -1.331 local terms energy: -231.190008 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -63.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -726.005940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.005940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.005940 (E_RNA) where: Base-Base interactions energy: -512.860 where: short stacking energy: -221.165 Base-Backbone interact. energy: -1.470 local terms energy: -211.675429 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -59.786 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -668.346167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.346167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.346167 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -195.236 Base-Backbone interact. energy: -1.354 local terms energy: -229.788966 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -59.689 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -559.426742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426742 (E_RNA) where: Base-Base interactions energy: -376.435 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.660 local terms energy: -182.331215 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -32.262 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: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -488.209903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.209903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.209903 (E_RNA) where: Base-Base interactions energy: -318.715 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.523 local terms energy: -168.971657 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -24.813 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -410.864423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.864423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.864423 (E_RNA) where: Base-Base interactions energy: -251.376 where: short stacking energy: -120.411 Base-Backbone interact. energy: -1.192 local terms energy: -158.296433 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -15.031 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: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -230.485899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.485899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.485899 (E_RNA) where: Base-Base interactions energy: -86.149 where: short stacking energy: -73.136 Base-Backbone interact. energy: 1.442 local terms energy: -145.778367 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -842.469848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.469848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.469848 (E_RNA) where: Base-Base interactions energy: -580.726 where: short stacking energy: -235.459 Base-Backbone interact. energy: -1.661 local terms energy: -260.082146 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -65.794 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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -819.109618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.109618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.109618 (E_RNA) where: Base-Base interactions energy: -564.182 where: short stacking energy: -246.307 Base-Backbone interact. energy: -3.722 local terms energy: -251.204834 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -71.137 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: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -763.832096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.832096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.832096 (E_RNA) where: Base-Base interactions energy: -539.876 where: short stacking energy: -210.203 Base-Backbone interact. energy: -2.317 local terms energy: -221.638961 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -49.211 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -741.059248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.059248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.059248 (E_RNA) where: Base-Base interactions energy: -503.699 where: short stacking energy: -210.736 Base-Backbone interact. energy: -0.741 local terms energy: -236.618594 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -58.407 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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -700.030988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.030988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.030988 (E_RNA) where: Base-Base interactions energy: -490.000 where: short stacking energy: -181.440 Base-Backbone interact. energy: -2.486 local terms energy: -207.545260 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -660.079234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.079234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.079234 (E_RNA) where: Base-Base interactions energy: -455.495 where: short stacking energy: -195.014 Base-Backbone interact. energy: 1.440 local terms energy: -206.023819 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -532.591265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.591265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591265 (E_RNA) where: Base-Base interactions energy: -346.746 where: short stacking energy: -135.661 Base-Backbone interact. energy: 0.123 local terms energy: -185.967958 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -512.728237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.728237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.728237 (E_RNA) where: Base-Base interactions energy: -323.213 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.959 local terms energy: -188.555674 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -28.282 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -470.181758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.181758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.181758 (E_RNA) where: Base-Base interactions energy: -289.371 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.713 local terms energy: -180.098083 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -213.181404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.181404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.181404 (E_RNA) where: Base-Base interactions energy: -91.199 where: short stacking energy: -78.112 Base-Backbone interact. energy: 1.480 local terms energy: -123.463065 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: 3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -851.752952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.752952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.752952 (E_RNA) where: Base-Base interactions energy: -580.772 where: short stacking energy: -264.636 Base-Backbone interact. energy: -1.051 local terms energy: -269.930153 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -827.830690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.830690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.830690 (E_RNA) where: Base-Base interactions energy: -571.999 where: short stacking energy: -238.803 Base-Backbone interact. energy: -2.718 local terms energy: -253.114367 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -67.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -772.551669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.551669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.551669 (E_RNA) where: Base-Base interactions energy: -516.393 where: short stacking energy: -237.802 Base-Backbone interact. energy: 2.581 local terms energy: -258.739207 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -737.729560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.729560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.729560 (E_RNA) where: Base-Base interactions energy: -506.132 where: short stacking energy: -178.432 Base-Backbone interact. energy: -0.984 local terms energy: -230.613438 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -685.485944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.485944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.485944 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -201.622 Base-Backbone interact. energy: -2.066 local terms energy: -240.420466 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -665.679548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.679548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.679548 (E_RNA) where: Base-Base interactions energy: -446.858 where: short stacking energy: -190.581 Base-Backbone interact. energy: -0.093 local terms energy: -218.728587 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -530.524248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.524248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.524248 (E_RNA) where: Base-Base interactions energy: -349.566 where: short stacking energy: -154.750 Base-Backbone interact. energy: 0.479 local terms energy: -181.437302 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -485.872547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.872547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.872547 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -144.329 Base-Backbone interact. energy: 5.717 local terms energy: -169.984756 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -25.650 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -451.834382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.834382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.834382 (E_RNA) where: Base-Base interactions energy: -275.259 where: short stacking energy: -125.976 Base-Backbone interact. energy: 1.528 local terms energy: -178.103698 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -26.959 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: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -220.838993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.838993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.838993 (E_RNA) where: Base-Base interactions energy: -106.419 where: short stacking energy: -76.813 Base-Backbone interact. energy: 0.212 local terms energy: -114.632422 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -836.434881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.434881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.434881 (E_RNA) where: Base-Base interactions energy: -567.480 where: short stacking energy: -255.742 Base-Backbone interact. energy: -1.563 local terms energy: -267.392351 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -73.313 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -822.245694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.245694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.245694 (E_RNA) where: Base-Base interactions energy: -564.234 where: short stacking energy: -227.854 Base-Backbone interact. energy: -0.475 local terms energy: -257.537130 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -772.473392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.473392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.473392 (E_RNA) where: Base-Base interactions energy: -511.285 where: short stacking energy: -247.389 Base-Backbone interact. energy: -0.748 local terms energy: -260.440222 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -721.066043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.066043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.066043 (E_RNA) where: Base-Base interactions energy: -504.210 where: short stacking energy: -195.332 Base-Backbone interact. energy: -2.727 local terms energy: -214.129025 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -47.730 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -698.165422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.165422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.165422 (E_RNA) where: Base-Base interactions energy: -474.228 where: short stacking energy: -213.332 Base-Backbone interact. energy: -1.028 local terms energy: -222.909449 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -61.107 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -644.668227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.668227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.668227 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.737 local terms energy: -197.050990 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -537.869020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.869020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.869020 (E_RNA) where: Base-Base interactions energy: -348.883 where: short stacking energy: -160.803 Base-Backbone interact. energy: -1.549 local terms energy: -187.437394 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -509.506561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.506561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.506561 (E_RNA) where: Base-Base interactions energy: -342.440 where: short stacking energy: -156.819 Base-Backbone interact. energy: 0.248 local terms energy: -167.313675 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -32.498 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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -444.863731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.863731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.863731 (E_RNA) where: Base-Base interactions energy: -280.261 where: short stacking energy: -125.247 Base-Backbone interact. energy: -0.983 local terms energy: -163.619237 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -24.810 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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -227.873120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.873120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.873120 (E_RNA) where: Base-Base interactions energy: -76.697 where: short stacking energy: -62.327 Base-Backbone interact. energy: 0.194 local terms energy: -151.370318 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -6.050 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -828.345670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.345670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.345670 (E_RNA) where: Base-Base interactions energy: -565.433 where: short stacking energy: -240.232 Base-Backbone interact. energy: -0.983 local terms energy: -261.929780 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -69.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -821.114329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.114329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.114329 (E_RNA) where: Base-Base interactions energy: -562.107 where: short stacking energy: -257.476 Base-Backbone interact. energy: -0.959 local terms energy: -258.048569 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -769.238428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.238428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.238428 (E_RNA) where: Base-Base interactions energy: -513.725 where: short stacking energy: -225.928 Base-Backbone interact. energy: -0.887 local terms energy: -254.626204 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -66.709 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -727.640036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.640036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.640036 (E_RNA) where: Base-Base interactions energy: -518.221 where: short stacking energy: -213.540 Base-Backbone interact. energy: -0.654 local terms energy: -208.764960 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -53.351 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -672.600112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.600112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.600112 (E_RNA) where: Base-Base interactions energy: -471.761 where: short stacking energy: -185.441 Base-Backbone interact. energy: -1.416 local terms energy: -199.423425 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -42.082 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -693.808916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.808916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.808916 (E_RNA) where: Base-Base interactions energy: -471.799 where: short stacking energy: -204.825 Base-Backbone interact. energy: -2.809 local terms energy: -219.200475 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -59.809 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -534.653567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.653567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.653567 (E_RNA) where: Base-Base interactions energy: -359.401 where: short stacking energy: -172.780 Base-Backbone interact. energy: 1.968 local terms energy: -177.220460 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -31.747 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -513.414609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.414609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.414609 (E_RNA) where: Base-Base interactions energy: -329.665 where: short stacking energy: -146.136 Base-Backbone interact. energy: 0.207 local terms energy: -183.956662 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -407.500384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.500384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.500384 (E_RNA) where: Base-Base interactions energy: -242.102 where: short stacking energy: -109.127 Base-Backbone interact. energy: 0.238 local terms energy: -165.635783 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -214.289737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.289737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.289737 (E_RNA) where: Base-Base interactions energy: -74.403 where: short stacking energy: -59.507 Base-Backbone interact. energy: -0.567 local terms energy: -139.319750 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: 10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -827.990215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.990215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.990215 (E_RNA) where: Base-Base interactions energy: -572.334 where: short stacking energy: -243.376 Base-Backbone interact. energy: -0.840 local terms energy: -254.816395 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -70.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -829.083148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.083148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.083148 (E_RNA) where: Base-Base interactions energy: -573.411 where: short stacking energy: -250.330 Base-Backbone interact. energy: -1.792 local terms energy: -253.880910 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -68.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -791.049415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.049415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.049415 (E_RNA) where: Base-Base interactions energy: -545.797 where: short stacking energy: -249.786 Base-Backbone interact. energy: -1.439 local terms energy: -243.813906 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -709.431130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.431130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.431130 (E_RNA) where: Base-Base interactions energy: -496.614 where: short stacking energy: -183.107 Base-Backbone interact. energy: -0.161 local terms energy: -212.656093 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -44.854 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: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -685.163483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.163483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.163483 (E_RNA) where: Base-Base interactions energy: -480.655 where: short stacking energy: -174.355 Base-Backbone interact. energy: -0.979 local terms energy: -203.528867 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -657.859833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.859833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.859833 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -195.859 Base-Backbone interact. energy: -1.128 local terms energy: -220.813734 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -27.092 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: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -579.277675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277675 (E_RNA) where: Base-Base interactions energy: -376.922 where: short stacking energy: -170.617 Base-Backbone interact. energy: 0.986 local terms energy: -203.341579 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -422.729620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.729620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.729620 (E_RNA) where: Base-Base interactions energy: -269.076 where: short stacking energy: -129.475 Base-Backbone interact. energy: 1.456 local terms energy: -155.109880 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -458.718588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.718588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.718588 (E_RNA) where: Base-Base interactions energy: -288.156 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.140 local terms energy: -170.421842 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -30.589 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -203.461920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.461920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.461920 (E_RNA) where: Base-Base interactions energy: -79.027 where: short stacking energy: -73.784 Base-Backbone interact. energy: 4.184 local terms energy: -128.619166 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -826.423289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.423289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.423289 (E_RNA) where: Base-Base interactions energy: -575.647 where: short stacking energy: -233.306 Base-Backbone interact. energy: -1.926 local terms energy: -248.850155 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -824.512437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.512437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.512437 (E_RNA) where: Base-Base interactions energy: -559.093 where: short stacking energy: -249.597 Base-Backbone interact. energy: -0.735 local terms energy: -264.684941 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -75.848 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -752.759603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.759603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.759603 (E_RNA) where: Base-Base interactions energy: -515.637 where: short stacking energy: -233.235 Base-Backbone interact. energy: -1.799 local terms energy: -235.324013 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -711.632549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.632549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.632549 (E_RNA) where: Base-Base interactions energy: -493.304 where: short stacking energy: -209.977 Base-Backbone interact. energy: 4.769 local terms energy: -223.097593 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -703.102858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.102858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.102858 (E_RNA) where: Base-Base interactions energy: -483.934 where: short stacking energy: -193.574 Base-Backbone interact. energy: -1.157 local terms energy: -218.011139 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -672.797137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.797137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.797137 (E_RNA) where: Base-Base interactions energy: -447.517 where: short stacking energy: -178.555 Base-Backbone interact. energy: -1.601 local terms energy: -223.678954 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -52.449 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -578.326858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.326858 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.503 local terms energy: -204.224937 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -421.585156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.585156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.585156 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -114.859 Base-Backbone interact. energy: -1.425 local terms energy: -180.294008 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -19.998 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -400.472261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.472261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.472261 (E_RNA) where: Base-Base interactions energy: -255.920 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.481 local terms energy: -144.071518 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -221.474297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.474297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.474297 (E_RNA) where: Base-Base interactions energy: -86.811 where: short stacking energy: -67.735 Base-Backbone interact. energy: 2.897 local terms energy: -137.560723 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: 1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -825.326386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.326386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.326386 (E_RNA) where: Base-Base interactions energy: -584.206 where: short stacking energy: -235.329 Base-Backbone interact. energy: -1.444 local terms energy: -239.676005 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -814.861098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.861098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.861098 (E_RNA) where: Base-Base interactions energy: -559.373 where: short stacking energy: -251.982 Base-Backbone interact. energy: -1.215 local terms energy: -254.272600 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -771.841369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.841369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.841369 (E_RNA) where: Base-Base interactions energy: -535.569 where: short stacking energy: -224.260 Base-Backbone interact. energy: -0.267 local terms energy: -236.005371 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -727.629926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.629926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.629926 (E_RNA) where: Base-Base interactions energy: -502.355 where: short stacking energy: -195.266 Base-Backbone interact. energy: -2.790 local terms energy: -222.484475 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -711.453983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.453983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.453983 (E_RNA) where: Base-Base interactions energy: -495.043 where: short stacking energy: -214.288 Base-Backbone interact. energy: 1.637 local terms energy: -218.047522 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -660.096640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.096640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.096640 (E_RNA) where: Base-Base interactions energy: -460.004 where: short stacking energy: -198.523 Base-Backbone interact. energy: -1.358 local terms energy: -198.734393 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -636.786359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.786359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.786359 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -179.950 Base-Backbone interact. energy: -0.961 local terms energy: -219.927421 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -49.354 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -399.199844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.199844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.199844 (E_RNA) where: Base-Base interactions energy: -246.935 where: short stacking energy: -126.196 Base-Backbone interact. energy: 2.258 local terms energy: -154.522631 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -391.601794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.601794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.601794 (E_RNA) where: Base-Base interactions energy: -240.026 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.068 local terms energy: -151.507288 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -17.850 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -261.843958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.843958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.843958 (E_RNA) where: Base-Base interactions energy: -111.574 where: short stacking energy: -72.158 Base-Backbone interact. energy: -3.474 local terms energy: -146.796662 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: 1.869 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -849.044494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.044494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.044494 (E_RNA) where: Base-Base interactions energy: -586.475 where: short stacking energy: -260.824 Base-Backbone interact. energy: -0.380 local terms energy: -262.189340 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -75.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -812.590089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.590089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.590089 (E_RNA) where: Base-Base interactions energy: -569.600 where: short stacking energy: -234.577 Base-Backbone interact. energy: -0.345 local terms energy: -242.645681 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -60.894 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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -742.998704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.998704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.998704 (E_RNA) where: Base-Base interactions energy: -514.106 where: short stacking energy: -226.723 Base-Backbone interact. energy: -1.014 local terms energy: -227.878794 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -54.186 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: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -738.018582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.018582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.018582 (E_RNA) where: Base-Base interactions energy: -507.163 where: short stacking energy: -220.151 Base-Backbone interact. energy: -0.225 local terms energy: -230.630413 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -693.308533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.308533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.308533 (E_RNA) where: Base-Base interactions energy: -474.658 where: short stacking energy: -187.964 Base-Backbone interact. energy: -1.577 local terms energy: -217.073314 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -50.921 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -686.081759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.081759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.081759 (E_RNA) where: Base-Base interactions energy: -461.842 where: short stacking energy: -210.951 Base-Backbone interact. energy: -0.511 local terms energy: -223.729099 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -63.219 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: 188 Temperature: 1.200000 Total energy: -594.478629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478629 (E_RNA) where: Base-Base interactions energy: -407.771 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.943 local terms energy: -185.764916 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -418.617036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.617036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.617036 (E_RNA) where: Base-Base interactions energy: -252.626 where: short stacking energy: -120.285 Base-Backbone interact. energy: -0.422 local terms energy: -165.568614 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -17.385 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -416.885147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.885147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.885147 (E_RNA) where: Base-Base interactions energy: -250.665 where: short stacking energy: -125.361 Base-Backbone interact. energy: 2.291 local terms energy: -168.511411 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -265.255465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.255465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.255465 (E_RNA) where: Base-Base interactions energy: -115.556 where: short stacking energy: -71.312 Base-Backbone interact. energy: 0.907 local terms energy: -150.606131 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -9.321 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -834.637650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.637650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.637650 (E_RNA) where: Base-Base interactions energy: -583.696 where: short stacking energy: -246.120 Base-Backbone interact. energy: -1.061 local terms energy: -249.881129 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -837.335176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.335176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.335176 (E_RNA) where: Base-Base interactions energy: -586.430 where: short stacking energy: -244.368 Base-Backbone interact. energy: 0.140 local terms energy: -251.045774 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -65.684 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -739.584918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.584918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.584918 (E_RNA) where: Base-Base interactions energy: -518.651 where: short stacking energy: -210.460 Base-Backbone interact. energy: -1.199 local terms energy: -219.734541 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -55.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -721.189639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.189639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.189639 (E_RNA) where: Base-Base interactions energy: -490.811 where: short stacking energy: -223.668 Base-Backbone interact. energy: -0.247 local terms energy: -230.131810 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -56.073 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -677.968168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.968168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.968168 (E_RNA) where: Base-Base interactions energy: -447.802 where: short stacking energy: -178.686 Base-Backbone interact. energy: -2.671 local terms energy: -227.494454 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -46.576 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -645.096186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.096186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.096186 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -182.037 Base-Backbone interact. energy: -1.946 local terms energy: -215.784834 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -38.028 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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -614.048863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.048863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.048863 (E_RNA) where: Base-Base interactions energy: -394.675 where: short stacking energy: -172.849 Base-Backbone interact. energy: -1.063 local terms energy: -218.310903 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -452.513014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.513014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.513014 (E_RNA) where: Base-Base interactions energy: -272.308 where: short stacking energy: -147.534 Base-Backbone interact. energy: -1.123 local terms energy: -179.082896 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -404.250125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.250125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.250125 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -110.855 Base-Backbone interact. energy: 0.833 local terms energy: -176.938724 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -16.660 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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -268.407024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.407024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.407024 (E_RNA) where: Base-Base interactions energy: -126.753 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.644 local terms energy: -141.009425 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -0.789 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -836.903608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.903608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.903608 (E_RNA) where: Base-Base interactions energy: -578.823 where: short stacking energy: -246.044 Base-Backbone interact. energy: -1.666 local terms energy: -256.414341 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -41.784 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: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -832.825342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.825342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.825342 (E_RNA) where: Base-Base interactions energy: -582.917 where: short stacking energy: -248.719 Base-Backbone interact. energy: -0.626 local terms energy: -249.281530 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -65.469 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: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -745.620697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.620697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.620697 (E_RNA) where: Base-Base interactions energy: -518.801 where: short stacking energy: -206.810 Base-Backbone interact. energy: 1.339 local terms energy: -228.158646 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -57.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -704.634370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.634370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.634370 (E_RNA) where: Base-Base interactions energy: -484.320 where: short stacking energy: -211.550 Base-Backbone interact. energy: -2.118 local terms energy: -218.196330 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -686.785907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.785907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.785907 (E_RNA) where: Base-Base interactions energy: -459.209 where: short stacking energy: -198.479 Base-Backbone interact. energy: -1.018 local terms energy: -226.559653 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -50.267 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -622.551629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.551629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.551629 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -190.336 Base-Backbone interact. energy: 0.002 local terms energy: -207.981359 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -51.882 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: 190 Temperature: 1.200000 Total energy: -619.173423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.173423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.173423 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -193.663 Base-Backbone interact. energy: -0.277 local terms energy: -199.282326 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.269 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: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -421.258934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.258934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.258934 (E_RNA) where: Base-Base interactions energy: -248.979 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.440 local terms energy: -171.840659 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -21.263 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: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -389.272927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.272927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.272927 (E_RNA) where: Base-Base interactions energy: -234.903 where: short stacking energy: -111.427 Base-Backbone interact. energy: 2.995 local terms energy: -157.364452 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -10.998 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: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -260.532892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.532892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.532892 (E_RNA) where: Base-Base interactions energy: -123.149 where: short stacking energy: -66.382 Base-Backbone interact. energy: 1.474 local terms energy: -138.857946 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -852.211569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.211569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.211569 (E_RNA) where: Base-Base interactions energy: -588.500 where: short stacking energy: -260.691 Base-Backbone interact. energy: 0.457 local terms energy: -264.168126 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -69.322 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: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -824.111378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.111378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.111378 (E_RNA) where: Base-Base interactions energy: -578.344 where: short stacking energy: -239.483 Base-Backbone interact. energy: -1.300 local terms energy: -244.467966 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -67.195 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: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -758.205606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.205606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.205606 (E_RNA) where: Base-Base interactions energy: -519.373 where: short stacking energy: -208.437 Base-Backbone interact. energy: 2.767 local terms energy: -241.599544 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -59.187 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -759.524470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.524470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.524470 (E_RNA) where: Base-Base interactions energy: -514.049 where: short stacking energy: -219.446 Base-Backbone interact. energy: -1.819 local terms energy: -243.656611 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -73.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -707.214979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.214979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.214979 (E_RNA) where: Base-Base interactions energy: -484.457 where: short stacking energy: -191.593 Base-Backbone interact. energy: 1.691 local terms energy: -224.448258 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -52.877 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: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -639.544017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.544017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.544017 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -182.348 Base-Backbone interact. energy: -0.386 local terms energy: -206.635812 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -46.009 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -646.065454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.065454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.065454 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -198.807 Base-Backbone interact. energy: -0.319 local terms energy: -222.769955 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -49.627 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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -402.892873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.892873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.892873 (E_RNA) where: Base-Base interactions energy: -244.405 where: short stacking energy: -129.134 Base-Backbone interact. energy: 8.277 local terms energy: -166.764551 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -15.093 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: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -419.551301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.551301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.551301 (E_RNA) where: Base-Base interactions energy: -248.273 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.983 local terms energy: -170.294791 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -254.021513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.021513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.021513 (E_RNA) where: Base-Base interactions energy: -111.062 where: short stacking energy: -63.675 Base-Backbone interact. energy: -0.046 local terms energy: -142.913834 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: 4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -838.934418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.934418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.934418 (E_RNA) where: Base-Base interactions energy: -581.395 where: short stacking energy: -226.102 Base-Backbone interact. energy: -2.089 local terms energy: -255.450038 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -71.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -831.783613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.783613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.783613 (E_RNA) where: Base-Base interactions energy: -564.635 where: short stacking energy: -255.667 Base-Backbone interact. energy: -1.547 local terms energy: -265.600708 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -75.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -750.170400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.170400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.170400 (E_RNA) where: Base-Base interactions energy: -526.917 where: short stacking energy: -208.460 Base-Backbone interact. energy: -1.677 local terms energy: -221.576886 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -50.300 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: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -766.367326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.367326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.367326 (E_RNA) where: Base-Base interactions energy: -513.911 where: short stacking energy: -227.630 Base-Backbone interact. energy: -2.921 local terms energy: -249.535362 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -689.895315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.895315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.895315 (E_RNA) where: Base-Base interactions energy: -471.234 where: short stacking energy: -203.366 Base-Backbone interact. energy: -1.729 local terms energy: -216.931739 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -632.371110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.371110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.371110 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -174.393 Base-Backbone interact. energy: 1.953 local terms energy: -207.167232 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -573.750147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750147 (E_RNA) where: Base-Base interactions energy: -378.153 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.576 local terms energy: -195.020826 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -41.533 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -396.946344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.946344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.946344 (E_RNA) where: Base-Base interactions energy: -215.274 where: short stacking energy: -107.272 Base-Backbone interact. energy: -0.152 local terms energy: -181.520514 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -27.551 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -399.361941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.361941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.361941 (E_RNA) where: Base-Base interactions energy: -239.596 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.547 local terms energy: -159.218950 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -204.233403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.233403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.233403 (E_RNA) where: Base-Base interactions energy: -73.684 where: short stacking energy: -64.751 Base-Backbone interact. energy: 0.533 local terms energy: -131.081725 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: 0.183 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: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -830.686372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.686372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.686372 (E_RNA) where: Base-Base interactions energy: -591.905 where: short stacking energy: -247.673 Base-Backbone interact. energy: -0.756 local terms energy: -238.025135 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -826.075037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.075037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.075037 (E_RNA) where: Base-Base interactions energy: -567.523 where: short stacking energy: -247.702 Base-Backbone interact. energy: -1.256 local terms energy: -257.296480 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -71.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -742.760822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.760822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.760822 (E_RNA) where: Base-Base interactions energy: -507.696 where: short stacking energy: -206.151 Base-Backbone interact. energy: 1.029 local terms energy: -236.093629 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -54.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -748.430427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.430427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.430427 (E_RNA) where: Base-Base interactions energy: -512.762 where: short stacking energy: -216.164 Base-Backbone interact. energy: -2.038 local terms energy: -233.630434 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -71.617 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: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -708.717376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.717376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.717376 (E_RNA) where: Base-Base interactions energy: -477.578 where: short stacking energy: -184.231 Base-Backbone interact. energy: -4.574 local terms energy: -226.565427 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -48.568 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -648.199398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.199398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.199398 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -196.154 Base-Backbone interact. energy: -0.917 local terms energy: -211.929796 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -55.140 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -605.595584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.595584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.595584 (E_RNA) where: Base-Base interactions energy: -386.637 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.455 local terms energy: -218.504198 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -50.113 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -389.557567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.557567 (E_RNA) where: Base-Base interactions energy: -240.440 where: short stacking energy: -120.903 Base-Backbone interact. energy: 1.402 local terms energy: -150.519681 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -10.357 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: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -329.592537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.592537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592537 (E_RNA) where: Base-Base interactions energy: -184.061 where: short stacking energy: -76.842 Base-Backbone interact. energy: 0.863 local terms energy: -146.395054 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: 0.079 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -230.215494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.215494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.215494 (E_RNA) where: Base-Base interactions energy: -83.682 where: short stacking energy: -60.088 Base-Backbone interact. energy: -1.602 local terms energy: -144.931803 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: 6.344 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -829.628964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.628964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.628964 (E_RNA) where: Base-Base interactions energy: -575.017 where: short stacking energy: -235.807 Base-Backbone interact. energy: -2.260 local terms energy: -252.352355 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -61.926 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: 194 Temperature: 0.950000 Total energy: -847.489900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.489900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.489900 (E_RNA) where: Base-Base interactions energy: -584.929 where: short stacking energy: -251.921 Base-Backbone interact. energy: -2.017 local terms energy: -260.543452 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -70.773 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: 194 Temperature: 1.000000 Total energy: -736.064311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.064311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.064311 (E_RNA) where: Base-Base interactions energy: -511.993 where: short stacking energy: -199.110 Base-Backbone interact. energy: -0.673 local terms energy: -223.398283 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -757.626846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.626846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.626846 (E_RNA) where: Base-Base interactions energy: -520.388 where: short stacking energy: -224.809 Base-Backbone interact. energy: -2.697 local terms energy: -234.541494 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -56.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -679.975190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.975190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.975190 (E_RNA) where: Base-Base interactions energy: -450.924 where: short stacking energy: -197.039 Base-Backbone interact. energy: -0.693 local terms energy: -228.357651 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -659.783488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.783488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.783488 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -199.158 Base-Backbone interact. energy: -0.595 local terms energy: -217.010045 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -47.236 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: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -576.091707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091707 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -181.334 Base-Backbone interact. energy: -0.450 local terms energy: -186.275031 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -421.424587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.424587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.424587 (E_RNA) where: Base-Base interactions energy: -257.181 where: short stacking energy: -132.704 Base-Backbone interact. energy: 1.730 local terms energy: -165.973029 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -14.972 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: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -350.201664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.201664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.201664 (E_RNA) where: Base-Base interactions energy: -189.708 where: short stacking energy: -108.479 Base-Backbone interact. energy: -2.013 local terms energy: -158.481381 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -19.312 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -211.482120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.482120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.482120 (E_RNA) where: Base-Base interactions energy: -79.104 where: short stacking energy: -66.458 Base-Backbone interact. energy: 0.301 local terms energy: -132.679528 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -4.777 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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -832.078461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.078461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.078461 (E_RNA) where: Base-Base interactions energy: -578.732 where: short stacking energy: -239.635 Base-Backbone interact. energy: 0.698 local terms energy: -254.044883 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -70.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -837.130335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.130335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.130335 (E_RNA) where: Base-Base interactions energy: -588.058 where: short stacking energy: -252.017 Base-Backbone interact. energy: -1.702 local terms energy: -247.369862 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -36.398 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -757.630216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.630216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.630216 (E_RNA) where: Base-Base interactions energy: -518.619 where: short stacking energy: -203.466 Base-Backbone interact. energy: -1.637 local terms energy: -237.374947 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -54.858 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: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -749.712992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.712992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.712992 (E_RNA) where: Base-Base interactions energy: -518.840 where: short stacking energy: -221.416 Base-Backbone interact. energy: -0.275 local terms energy: -230.598465 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -694.445216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.445216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.445216 (E_RNA) where: Base-Base interactions energy: -466.152 where: short stacking energy: -185.770 Base-Backbone interact. energy: -0.341 local terms energy: -227.953021 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -649.167292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.167292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.167292 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -195.986 Base-Backbone interact. energy: -0.942 local terms energy: -224.315790 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -553.273795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.273795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273795 (E_RNA) where: Base-Base interactions energy: -369.070 where: short stacking energy: -150.173 Base-Backbone interact. energy: -1.180 local terms energy: -183.023800 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -40.302 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: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -446.374671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.374671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.374671 (E_RNA) where: Base-Base interactions energy: -265.439 where: short stacking energy: -115.364 Base-Backbone interact. energy: 0.898 local terms energy: -181.833826 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -372.907537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.907537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.907537 (E_RNA) where: Base-Base interactions energy: -206.323 where: short stacking energy: -99.267 Base-Backbone interact. energy: 0.894 local terms energy: -167.478762 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -16.071 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -234.849681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.849681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.849681 (E_RNA) where: Base-Base interactions energy: -81.843 where: short stacking energy: -62.829 Base-Backbone interact. energy: 0.725 local terms energy: -153.731131 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: 0.670 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -842.997767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.997767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.997767 (E_RNA) where: Base-Base interactions energy: -585.790 where: short stacking energy: -255.878 Base-Backbone interact. energy: -0.685 local terms energy: -256.523618 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -820.524626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.524626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.524626 (E_RNA) where: Base-Base interactions energy: -577.634 where: short stacking energy: -231.590 Base-Backbone interact. energy: -1.413 local terms energy: -241.477114 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -776.139564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.139564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.139564 (E_RNA) where: Base-Base interactions energy: -540.563 where: short stacking energy: -228.872 Base-Backbone interact. energy: -1.461 local terms energy: -234.116344 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -721.942025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.942025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.942025 (E_RNA) where: Base-Base interactions energy: -504.880 where: short stacking energy: -207.637 Base-Backbone interact. energy: 0.995 local terms energy: -218.057400 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -662.473313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.473313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.473313 (E_RNA) where: Base-Base interactions energy: -455.022 where: short stacking energy: -184.131 Base-Backbone interact. energy: -2.379 local terms energy: -205.071886 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -636.410131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.410131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.410131 (E_RNA) where: Base-Base interactions energy: -440.651 where: short stacking energy: -193.084 Base-Backbone interact. energy: -1.658 local terms energy: -194.101860 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -46.455 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -548.202465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.202465 (E_RNA) where: Base-Base interactions energy: -357.293 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.839 local terms energy: -190.070557 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -457.167719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.167719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.167719 (E_RNA) where: Base-Base interactions energy: -282.392 where: short stacking energy: -118.560 Base-Backbone interact. energy: 3.809 local terms energy: -178.584380 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -351.642116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.642116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.642116 (E_RNA) where: Base-Base interactions energy: -195.613 where: short stacking energy: -87.674 Base-Backbone interact. energy: 2.237 local terms energy: -158.266282 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -5.607 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: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -200.103145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.103145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.103145 (E_RNA) where: Base-Base interactions energy: -62.381 where: short stacking energy: -30.572 Base-Backbone interact. energy: 0.913 local terms energy: -138.634784 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: 9.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -858.325717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.325717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.325717 (E_RNA) where: Base-Base interactions energy: -589.358 where: short stacking energy: -262.041 Base-Backbone interact. energy: -1.966 local terms energy: -267.001077 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -73.799 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: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -827.235974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.235974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.235974 (E_RNA) where: Base-Base interactions energy: -584.759 where: short stacking energy: -238.877 Base-Backbone interact. energy: -0.143 local terms energy: -242.333973 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -65.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -770.036838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.036838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.036838 (E_RNA) where: Base-Base interactions energy: -521.528 where: short stacking energy: -241.561 Base-Backbone interact. energy: -1.749 local terms energy: -246.759379 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -711.640165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.640165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.640165 (E_RNA) where: Base-Base interactions energy: -503.839 where: short stacking energy: -203.199 Base-Backbone interact. energy: -1.421 local terms energy: -206.380365 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.678 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -679.978903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.978903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.978903 (E_RNA) where: Base-Base interactions energy: -455.463 where: short stacking energy: -183.453 Base-Backbone interact. energy: -0.587 local terms energy: -223.928969 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -582.597680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597680 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.474 local terms energy: -199.436721 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -600.015875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.015875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015875 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -186.446 Base-Backbone interact. energy: -1.335 local terms energy: -198.601389 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -47.507 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: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -503.657020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.657020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.657020 (E_RNA) where: Base-Base interactions energy: -333.702 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.410 local terms energy: -169.545074 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -389.988327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.988327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.988327 (E_RNA) where: Base-Base interactions energy: -231.376 where: short stacking energy: -111.743 Base-Backbone interact. energy: 0.778 local terms energy: -159.389904 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -12.269 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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -217.114833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.114833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.114833 (E_RNA) where: Base-Base interactions energy: -84.491 where: short stacking energy: -65.050 Base-Backbone interact. energy: 1.578 local terms energy: -134.201466 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: 3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -848.061424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.061424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.061424 (E_RNA) where: Base-Base interactions energy: -584.817 where: short stacking energy: -259.229 Base-Backbone interact. energy: -0.288 local terms energy: -262.956522 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -73.091 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: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -802.416528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.416528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.416528 (E_RNA) where: Base-Base interactions energy: -568.384 where: short stacking energy: -230.253 Base-Backbone interact. energy: -0.643 local terms energy: -233.389953 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -62.051 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -758.288100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.288100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.288100 (E_RNA) where: Base-Base interactions energy: -510.685 where: short stacking energy: -225.740 Base-Backbone interact. energy: -0.308 local terms energy: -247.295298 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -67.615 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -722.695881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.695881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.695881 (E_RNA) where: Base-Base interactions energy: -504.388 where: short stacking energy: -207.698 Base-Backbone interact. energy: 0.445 local terms energy: -218.752898 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -696.124306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.124306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.124306 (E_RNA) where: Base-Base interactions energy: -459.021 where: short stacking energy: -195.095 Base-Backbone interact. energy: -0.215 local terms energy: -236.888054 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -51.728 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -598.802483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.802483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.802483 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -183.821 Base-Backbone interact. energy: -0.550 local terms energy: -183.777866 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -600.004070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.004070 (E_RNA) where: Base-Base interactions energy: -385.981 where: short stacking energy: -169.765 Base-Backbone interact. energy: -1.135 local terms energy: -212.888108 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -53.212 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: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -553.089026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.089026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.089026 (E_RNA) where: Base-Base interactions energy: -372.436 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.204 local terms energy: -180.448448 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -41.361 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -373.409972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.409972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409972 (E_RNA) where: Base-Base interactions energy: -222.989 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.710 local terms energy: -149.711423 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -224.576390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.576390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.576390 (E_RNA) where: Base-Base interactions energy: -83.907 where: short stacking energy: -74.831 Base-Backbone interact. energy: 0.443 local terms energy: -141.112313 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: 1.035 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -853.796406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.796406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.796406 (E_RNA) where: Base-Base interactions energy: -576.327 where: short stacking energy: -252.940 Base-Backbone interact. energy: -0.855 local terms energy: -276.614548 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -77.497 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: 199 Temperature: 0.950000 Total energy: -814.263856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.263856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.263856 (E_RNA) where: Base-Base interactions energy: -573.344 where: short stacking energy: -243.482 Base-Backbone interact. energy: -0.094 local terms energy: -240.825358 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -46.018 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -763.627945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.627945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.627945 (E_RNA) where: Base-Base interactions energy: -532.723 where: short stacking energy: -238.198 Base-Backbone interact. energy: -2.103 local terms energy: -228.801327 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -743.890308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.890308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.890308 (E_RNA) where: Base-Base interactions energy: -510.146 where: short stacking energy: -217.045 Base-Backbone interact. energy: -0.856 local terms energy: -232.887732 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -42.833 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -678.622537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.622537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.622537 (E_RNA) where: Base-Base interactions energy: -463.177 where: short stacking energy: -199.478 Base-Backbone interact. energy: -1.113 local terms energy: -214.332850 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.506 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -623.291820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.291820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.291820 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -184.725 Base-Backbone interact. energy: -1.014 local terms energy: -195.752861 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -40.004 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -552.586271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.586271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.586271 (E_RNA) where: Base-Base interactions energy: -377.156 where: short stacking energy: -153.525 Base-Backbone interact. energy: -1.702 local terms energy: -173.728157 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -36.354 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -477.651738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.651738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.651738 (E_RNA) where: Base-Base interactions energy: -319.766 where: short stacking energy: -132.501 Base-Backbone interact. energy: -1.666 local terms energy: -156.219962 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -352.165630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.165630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.165630 (E_RNA) where: Base-Base interactions energy: -196.835 where: short stacking energy: -104.615 Base-Backbone interact. energy: -1.721 local terms energy: -153.610545 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -209.827429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.827429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.827429 (E_RNA) where: Base-Base interactions energy: -68.873 where: short stacking energy: -60.454 Base-Backbone interact. energy: 0.029 local terms energy: -140.983336 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -852.861757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.861757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.861757 (E_RNA) where: Base-Base interactions energy: -588.730 where: short stacking energy: -262.167 Base-Backbone interact. energy: -0.621 local terms energy: -263.510516 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -77.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -800.696309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.696309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.696309 (E_RNA) where: Base-Base interactions energy: -551.259 where: short stacking energy: -240.222 Base-Backbone interact. energy: -0.602 local terms energy: -248.834782 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -69.247 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -778.083641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.083641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.083641 (E_RNA) where: Base-Base interactions energy: -545.008 where: short stacking energy: -238.204 Base-Backbone interact. energy: -0.775 local terms energy: -232.300822 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -737.472137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.472137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.472137 (E_RNA) where: Base-Base interactions energy: -513.081 where: short stacking energy: -215.258 Base-Backbone interact. energy: -0.682 local terms energy: -223.709833 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -50.391 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -687.774838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.774838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.774838 (E_RNA) where: Base-Base interactions energy: -480.425 where: short stacking energy: -188.648 Base-Backbone interact. energy: 8.759 local terms energy: -216.109077 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -47.288 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: 200 Temperature: 1.150000 Total energy: -634.637823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.637823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.637823 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -184.396 Base-Backbone interact. energy: -2.191 local terms energy: -214.022485 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -494.447506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.447506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.447506 (E_RNA) where: Base-Base interactions energy: -317.989 where: short stacking energy: -141.885 Base-Backbone interact. energy: -2.056 local terms energy: -174.402492 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -28.111 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -535.497060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.497060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.497060 (E_RNA) where: Base-Base interactions energy: -332.683 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.414 local terms energy: -202.399576 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -377.243033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.243033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.243033 (E_RNA) where: Base-Base interactions energy: -207.226 where: short stacking energy: -114.358 Base-Backbone interact. energy: 0.047 local terms energy: -170.063875 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -208.319139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.319139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.319139 (E_RNA) where: Base-Base interactions energy: -64.238 where: short stacking energy: -63.297 Base-Backbone interact. energy: -0.749 local terms energy: -143.331790 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -848.763629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.763629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.763629 (E_RNA) where: Base-Base interactions energy: -583.135 where: short stacking energy: -256.083 Base-Backbone interact. energy: -0.764 local terms energy: -264.864812 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -815.997198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.997198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.997198 (E_RNA) where: Base-Base interactions energy: -577.323 where: short stacking energy: -235.688 Base-Backbone interact. energy: -0.597 local terms energy: -238.077535 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -772.356662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.356662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.356662 (E_RNA) where: Base-Base interactions energy: -537.369 where: short stacking energy: -228.166 Base-Backbone interact. energy: -0.679 local terms energy: -234.309094 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -746.824514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.824514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.824514 (E_RNA) where: Base-Base interactions energy: -523.651 where: short stacking energy: -218.994 Base-Backbone interact. energy: -0.681 local terms energy: -222.492950 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -695.825971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.825971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.825971 (E_RNA) where: Base-Base interactions energy: -491.513 where: short stacking energy: -195.234 Base-Backbone interact. energy: 2.220 local terms energy: -206.532657 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -42.750 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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -636.574501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.574501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.574501 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -179.821 Base-Backbone interact. energy: -0.562 local terms energy: -225.132450 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -47.482 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: 201 Temperature: 1.200000 Total energy: -535.260280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.260280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.260280 (E_RNA) where: Base-Base interactions energy: -351.400 where: short stacking energy: -173.030 Base-Backbone interact. energy: 3.197 local terms energy: -187.057601 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -38.948 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: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -531.752289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.752289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.752289 (E_RNA) where: Base-Base interactions energy: -338.577 where: short stacking energy: -156.695 Base-Backbone interact. energy: -1.618 local terms energy: -191.556861 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -34.033 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -349.464741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.464741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.464741 (E_RNA) where: Base-Base interactions energy: -190.246 where: short stacking energy: -114.295 Base-Backbone interact. energy: -0.996 local terms energy: -158.222586 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -14.542 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: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -206.344648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.344648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.344648 (E_RNA) where: Base-Base interactions energy: -72.342 where: short stacking energy: -61.047 Base-Backbone interact. energy: 0.220 local terms energy: -134.223104 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -836.292641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.292641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.292641 (E_RNA) where: Base-Base interactions energy: -588.536 where: short stacking energy: -231.982 Base-Backbone interact. energy: 0.834 local terms energy: -248.590658 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -819.052842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.052842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.052842 (E_RNA) where: Base-Base interactions energy: -563.288 where: short stacking energy: -235.622 Base-Backbone interact. energy: -1.264 local terms energy: -254.501296 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -68.588 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -778.348901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.348901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.348901 (E_RNA) where: Base-Base interactions energy: -530.426 where: short stacking energy: -236.730 Base-Backbone interact. energy: -2.243 local terms energy: -245.680078 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -756.354812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.354812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.354812 (E_RNA) where: Base-Base interactions energy: -537.572 where: short stacking energy: -211.177 Base-Backbone interact. energy: -1.481 local terms energy: -217.301244 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -55.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -690.758750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.758750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.758750 (E_RNA) where: Base-Base interactions energy: -467.228 where: short stacking energy: -196.654 Base-Backbone interact. energy: -1.278 local terms energy: -222.252068 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -628.183994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.183994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.183994 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -176.711 Base-Backbone interact. energy: -1.052 local terms energy: -201.746421 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -42.535 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -574.742450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.742450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.742450 (E_RNA) where: Base-Base interactions energy: -371.307 where: short stacking energy: -180.258 Base-Backbone interact. energy: -0.864 local terms energy: -202.571085 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -518.197281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.197281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.197281 (E_RNA) where: Base-Base interactions energy: -335.117 where: short stacking energy: -148.363 Base-Backbone interact. energy: 1.936 local terms energy: -185.016629 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -32.387 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -219.936343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.936343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.936343 (E_RNA) where: Base-Base interactions energy: -75.407 where: short stacking energy: -62.285 Base-Backbone interact. energy: -0.699 local terms energy: -143.830085 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: 0.872 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: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -335.247656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.247656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.247656 (E_RNA) where: Base-Base interactions energy: -170.038 where: short stacking energy: -85.106 Base-Backbone interact. energy: -1.053 local terms energy: -164.156499 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -11.351 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: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -838.641880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.641880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.641880 (E_RNA) where: Base-Base interactions energy: -582.139 where: short stacking energy: -231.104 Base-Backbone interact. energy: -0.416 local terms energy: -256.086494 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -800.691247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.691247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.691247 (E_RNA) where: Base-Base interactions energy: -555.871 where: short stacking energy: -232.623 Base-Backbone interact. energy: 1.173 local terms energy: -245.993624 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -809.619147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.619147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.619147 (E_RNA) where: Base-Base interactions energy: -545.624 where: short stacking energy: -236.773 Base-Backbone interact. energy: -1.098 local terms energy: -262.897972 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -756.282931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.282931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.282931 (E_RNA) where: Base-Base interactions energy: -522.937 where: short stacking energy: -204.795 Base-Backbone interact. energy: -2.095 local terms energy: -231.251018 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -57.634 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -664.783967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.783967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.783967 (E_RNA) where: Base-Base interactions energy: -463.546 where: short stacking energy: -187.944 Base-Backbone interact. energy: -0.581 local terms energy: -200.657333 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -640.077874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.077874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.077874 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.500 local terms energy: -214.512288 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -47.203 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: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -593.525549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525549 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -169.422 Base-Backbone interact. energy: -1.617 local terms energy: -181.435258 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -36.919 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: 203 Temperature: 1.250000 Total energy: -536.601821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.601821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601821 (E_RNA) where: Base-Base interactions energy: -352.703 where: short stacking energy: -147.901 Base-Backbone interact. energy: -1.299 local terms energy: -182.599940 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -217.149687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.149687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.149687 (E_RNA) where: Base-Base interactions energy: -65.742 where: short stacking energy: -61.226 Base-Backbone interact. energy: 1.036 local terms energy: -152.443453 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -0.432 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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -328.677747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.677747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.677747 (E_RNA) where: Base-Base interactions energy: -163.824 where: short stacking energy: -92.897 Base-Backbone interact. energy: 1.245 local terms energy: -166.098468 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -823.823481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.823481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.823481 (E_RNA) where: Base-Base interactions energy: -582.768 where: short stacking energy: -254.793 Base-Backbone interact. energy: 0.102 local terms energy: -241.158096 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -71.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -823.752361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.752361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.752361 (E_RNA) where: Base-Base interactions energy: -565.718 where: short stacking energy: -233.431 Base-Backbone interact. energy: -0.716 local terms energy: -257.318211 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -73.199 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -832.644261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.644261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.644261 (E_RNA) where: Base-Base interactions energy: -581.277 where: short stacking energy: -245.213 Base-Backbone interact. energy: -0.762 local terms energy: -250.604773 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -68.214 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -744.152402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.152402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.152402 (E_RNA) where: Base-Base interactions energy: -517.535 where: short stacking energy: -215.624 Base-Backbone interact. energy: -0.785 local terms energy: -225.832347 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -54.793 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -661.880118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.880118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.880118 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -188.469 Base-Backbone interact. energy: -1.652 local terms energy: -212.395717 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -598.246479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.246479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.246479 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -176.961 Base-Backbone interact. energy: -1.046 local terms energy: -200.047640 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -619.299591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.299591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.299591 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -185.386 Base-Backbone interact. energy: -0.456 local terms energy: -211.214510 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -52.734 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -541.318620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.318620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.318620 (E_RNA) where: Base-Base interactions energy: -341.972 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.928 local terms energy: -198.418095 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -33.560 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: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -337.435282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.435282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.435282 (E_RNA) where: Base-Base interactions energy: -197.544 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.656 local terms energy: -139.235517 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -18.062 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: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -210.105660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.105660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.105660 (E_RNA) where: Base-Base interactions energy: -77.035 where: short stacking energy: -55.751 Base-Backbone interact. energy: -0.353 local terms energy: -132.718142 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: 11.231 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -830.422826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.422826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.422826 (E_RNA) where: Base-Base interactions energy: -569.619 where: short stacking energy: -245.005 Base-Backbone interact. energy: -1.114 local terms energy: -259.689085 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -843.502951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.502951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.502951 (E_RNA) where: Base-Base interactions energy: -578.955 where: short stacking energy: -260.085 Base-Backbone interact. energy: -2.198 local terms energy: -262.350446 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -800.673234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.673234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.673234 (E_RNA) where: Base-Base interactions energy: -559.749 where: short stacking energy: -229.811 Base-Backbone interact. energy: -0.276 local terms energy: -240.647882 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -710.086816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.086816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.086816 (E_RNA) where: Base-Base interactions energy: -485.094 where: short stacking energy: -197.265 Base-Backbone interact. energy: 0.684 local terms energy: -225.676805 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -44.351 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -696.271451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.271451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.271451 (E_RNA) where: Base-Base interactions energy: -475.718 where: short stacking energy: -205.539 Base-Backbone interact. energy: 1.743 local terms energy: -222.296066 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -627.234345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.234345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.234345 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -199.134 Base-Backbone interact. energy: -0.504 local terms energy: -204.367278 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -593.354382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.354382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354382 (E_RNA) where: Base-Base interactions energy: -379.765 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.781 local terms energy: -212.808640 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -38.974 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -552.010779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.010779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.010779 (E_RNA) where: Base-Base interactions energy: -339.618 where: short stacking energy: -154.732 Base-Backbone interact. energy: -2.262 local terms energy: -210.130714 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -48.215 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -341.493173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.493173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.493173 (E_RNA) where: Base-Base interactions energy: -186.250 where: short stacking energy: -115.797 Base-Backbone interact. energy: 0.657 local terms energy: -155.899942 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -212.993263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.993263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.993263 (E_RNA) where: Base-Base interactions energy: -76.708 where: short stacking energy: -66.978 Base-Backbone interact. energy: -1.730 local terms energy: -134.555546 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -860.074979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.074979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.074979 (E_RNA) where: Base-Base interactions energy: -604.960 where: short stacking energy: -253.496 Base-Backbone interact. energy: -1.139 local terms energy: -253.975751 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -34.806 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -814.754589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.754589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.754589 (E_RNA) where: Base-Base interactions energy: -561.493 where: short stacking energy: -237.327 Base-Backbone interact. energy: -0.632 local terms energy: -252.629172 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -43.874 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -796.256131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.256131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.256131 (E_RNA) where: Base-Base interactions energy: -563.734 where: short stacking energy: -230.992 Base-Backbone interact. energy: -0.533 local terms energy: -231.988489 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -60.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -738.045017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.045017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.045017 (E_RNA) where: Base-Base interactions energy: -504.183 where: short stacking energy: -198.271 Base-Backbone interact. energy: -0.804 local terms energy: -233.058035 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -53.757 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -681.738078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.738078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.738078 (E_RNA) where: Base-Base interactions energy: -477.936 where: short stacking energy: -184.216 Base-Backbone interact. energy: -1.268 local terms energy: -202.533555 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -611.893148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.893148 (E_RNA) where: Base-Base interactions energy: -386.759 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.229 local terms energy: -224.904933 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -30.880 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -619.508355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.508355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.508355 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.643 local terms energy: -214.280713 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -50.732 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: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -524.661384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.661384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.661384 (E_RNA) where: Base-Base interactions energy: -346.987 where: short stacking energy: -156.219 Base-Backbone interact. energy: 2.557 local terms energy: -180.231248 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -329.165932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.165932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.165932 (E_RNA) where: Base-Base interactions energy: -168.605 where: short stacking energy: -82.575 Base-Backbone interact. energy: 0.713 local terms energy: -161.274331 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -1.038 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: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -215.767938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.767938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.767938 (E_RNA) where: Base-Base interactions energy: -65.101 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.527 local terms energy: -150.140006 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: 0.709 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: 207 Temperature: 0.900000 Total energy: -835.855645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.855645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.855645 (E_RNA) where: Base-Base interactions energy: -575.256 where: short stacking energy: -253.264 Base-Backbone interact. energy: -1.415 local terms energy: -259.185086 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -797.644121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.644121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.644121 (E_RNA) where: Base-Base interactions energy: -558.715 where: short stacking energy: -231.880 Base-Backbone interact. energy: -0.163 local terms energy: -238.766418 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -60.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -773.109950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.109950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.109950 (E_RNA) where: Base-Base interactions energy: -538.587 where: short stacking energy: -233.685 Base-Backbone interact. energy: -1.440 local terms energy: -233.082268 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -66.842 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: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -709.469324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.469324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.469324 (E_RNA) where: Base-Base interactions energy: -503.562 where: short stacking energy: -198.647 Base-Backbone interact. energy: -1.092 local terms energy: -204.816141 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -674.697137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.697137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.697137 (E_RNA) where: Base-Base interactions energy: -463.443 where: short stacking energy: -180.251 Base-Backbone interact. energy: -0.674 local terms energy: -210.580496 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -41.617 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -624.440788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.440788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.440788 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -184.573 Base-Backbone interact. energy: -0.459 local terms energy: -184.253805 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -596.709580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.709580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709580 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.480 local terms energy: -196.697377 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -490.913943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.913943 (E_RNA) where: Base-Base interactions energy: -296.863 where: short stacking energy: -127.935 Base-Backbone interact. energy: -1.918 local terms energy: -192.132833 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -20.158 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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -324.224015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.224015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.224015 (E_RNA) where: Base-Base interactions energy: -176.983 where: short stacking energy: -93.390 Base-Backbone interact. energy: -1.054 local terms energy: -146.186388 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.990 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -218.519158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.519158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.519158 (E_RNA) where: Base-Base interactions energy: -80.098 where: short stacking energy: -66.677 Base-Backbone interact. energy: -1.286 local terms energy: -137.135593 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -0.387 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: 208 Temperature: 0.900000 Total energy: -835.311692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.311692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.311692 (E_RNA) where: Base-Base interactions energy: -574.934 where: short stacking energy: -244.728 Base-Backbone interact. energy: -1.954 local terms energy: -258.423575 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -797.186009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.186009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.186009 (E_RNA) where: Base-Base interactions energy: -551.655 where: short stacking energy: -232.205 Base-Backbone interact. energy: -2.353 local terms energy: -243.177986 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -791.045695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.045695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.045695 (E_RNA) where: Base-Base interactions energy: -556.546 where: short stacking energy: -218.521 Base-Backbone interact. energy: 0.016 local terms energy: -234.515648 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -730.164379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.164379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.164379 (E_RNA) where: Base-Base interactions energy: -499.621 where: short stacking energy: -197.863 Base-Backbone interact. energy: -1.314 local terms energy: -229.229444 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -49.032 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: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -675.454436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.454436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.454436 (E_RNA) where: Base-Base interactions energy: -463.332 where: short stacking energy: -203.190 Base-Backbone interact. energy: -1.182 local terms energy: -210.939956 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -57.375 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -645.707303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.707303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.707303 (E_RNA) where: Base-Base interactions energy: -447.270 where: short stacking energy: -178.510 Base-Backbone interact. energy: -1.492 local terms energy: -196.945442 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -572.497306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.497306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.497306 (E_RNA) where: Base-Base interactions energy: -364.595 where: short stacking energy: -160.315 Base-Backbone interact. energy: 1.179 local terms energy: -209.081985 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -575.249906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249906 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -154.155 Base-Backbone interact. energy: -1.445 local terms energy: -190.643324 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -335.371527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.371527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.371527 (E_RNA) where: Base-Base interactions energy: -167.311 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.332 local terms energy: -167.728415 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -221.985571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.985571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.985571 (E_RNA) where: Base-Base interactions energy: -81.857 where: short stacking energy: -64.270 Base-Backbone interact. energy: 1.126 local terms energy: -141.253923 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: 0.132 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: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -838.641164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.641164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.641164 (E_RNA) where: Base-Base interactions energy: -575.335 where: short stacking energy: -242.604 Base-Backbone interact. energy: -1.771 local terms energy: -261.535213 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -71.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -803.403022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.403022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.403022 (E_RNA) where: Base-Base interactions energy: -564.260 where: short stacking energy: -238.029 Base-Backbone interact. energy: -0.418 local terms energy: -238.724611 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -54.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -781.622605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.622605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.622605 (E_RNA) where: Base-Base interactions energy: -531.970 where: short stacking energy: -231.354 Base-Backbone interact. energy: -0.364 local terms energy: -249.288562 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -727.819964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.819964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.819964 (E_RNA) where: Base-Base interactions energy: -511.265 where: short stacking energy: -214.113 Base-Backbone interact. energy: 0.463 local terms energy: -217.018065 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -52.210 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -641.948965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.948965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.948965 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -182.051 Base-Backbone interact. energy: -0.408 local terms energy: -230.202146 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -55.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -612.164814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.164814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.164814 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -200.279 Base-Backbone interact. energy: -0.097 local terms energy: -193.048233 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -588.332552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.332552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332552 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.135 local terms energy: -184.618192 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -559.626925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.626925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.626925 (E_RNA) where: Base-Base interactions energy: -394.848 where: short stacking energy: -156.904 Base-Backbone interact. energy: -1.426 local terms energy: -163.352699 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -31.988 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -329.171817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.171817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.171817 (E_RNA) where: Base-Base interactions energy: -178.236 where: short stacking energy: -100.155 Base-Backbone interact. energy: 0.793 local terms energy: -151.729126 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -199.586974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.586974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.586974 (E_RNA) where: Base-Base interactions energy: -73.306 where: short stacking energy: -67.448 Base-Backbone interact. energy: -0.779 local terms energy: -125.501466 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -812.461790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.461790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.461790 (E_RNA) where: Base-Base interactions energy: -573.320 where: short stacking energy: -238.379 Base-Backbone interact. energy: 3.245 local terms energy: -242.386787 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -819.663822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.663822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.663822 (E_RNA) where: Base-Base interactions energy: -564.831 where: short stacking energy: -255.262 Base-Backbone interact. energy: -3.249 local terms energy: -251.584037 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -778.597238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.597238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.597238 (E_RNA) where: Base-Base interactions energy: -532.291 where: short stacking energy: -239.041 Base-Backbone interact. energy: -0.861 local terms energy: -245.445569 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -67.923 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -734.620920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.620920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.620920 (E_RNA) where: Base-Base interactions energy: -490.739 where: short stacking energy: -203.087 Base-Backbone interact. energy: -1.988 local terms energy: -241.893997 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -55.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -657.298015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.298015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.298015 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -186.748 Base-Backbone interact. energy: -1.056 local terms energy: -231.195687 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -632.339214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.339214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.339214 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -174.541 Base-Backbone interact. energy: -1.434 local terms energy: -226.587701 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -34.713 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: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -578.465196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.465196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.465196 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -172.509 Base-Backbone interact. energy: -1.460 local terms energy: -188.976271 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -43.170 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: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -546.887788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.887788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.887788 (E_RNA) where: Base-Base interactions energy: -370.196 where: short stacking energy: -154.549 Base-Backbone interact. energy: 0.350 local terms energy: -177.041167 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -332.425596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.425596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.425596 (E_RNA) where: Base-Base interactions energy: -183.394 where: short stacking energy: -85.089 Base-Backbone interact. energy: -2.908 local terms energy: -146.123790 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -209.736211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.736211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.736211 (E_RNA) where: Base-Base interactions energy: -81.835 where: short stacking energy: -62.381 Base-Backbone interact. energy: 0.118 local terms energy: -128.018742 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.989 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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -829.647616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.647616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.647616 (E_RNA) where: Base-Base interactions energy: -578.555 where: short stacking energy: -244.347 Base-Backbone interact. energy: -1.446 local terms energy: -249.647298 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -36.673 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: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -821.327596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.327596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.327596 (E_RNA) where: Base-Base interactions energy: -561.838 where: short stacking energy: -253.981 Base-Backbone interact. energy: -0.353 local terms energy: -259.136577 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -73.816 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -792.682045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.682045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.682045 (E_RNA) where: Base-Base interactions energy: -542.851 where: short stacking energy: -234.936 Base-Backbone interact. energy: -2.197 local terms energy: -247.634340 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -37.425 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -747.701145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.701145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.701145 (E_RNA) where: Base-Base interactions energy: -538.677 where: short stacking energy: -229.099 Base-Backbone interact. energy: 5.275 local terms energy: -214.299486 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -659.912488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.912488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.912488 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -182.805 Base-Backbone interact. energy: -1.076 local terms energy: -220.163889 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -55.444 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -601.030037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.030037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.030037 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -188.771 Base-Backbone interact. energy: -0.732 local terms energy: -195.253654 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -597.187645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187645 (E_RNA) where: Base-Base interactions energy: -392.866 where: short stacking energy: -169.805 Base-Backbone interact. energy: -1.920 local terms energy: -202.401473 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -554.921942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921942 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -149.104 Base-Backbone interact. energy: -1.144 local terms energy: -188.762048 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -326.375205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.375205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.375205 (E_RNA) where: Base-Base interactions energy: -171.338 where: short stacking energy: -101.061 Base-Backbone interact. energy: -1.499 local terms energy: -153.538626 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -215.244355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.244355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.244355 (E_RNA) where: Base-Base interactions energy: -85.575 where: short stacking energy: -71.423 Base-Backbone interact. energy: -0.232 local terms energy: -129.437295 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -0.409 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: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -838.128849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.128849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.128849 (E_RNA) where: Base-Base interactions energy: -587.128 where: short stacking energy: -260.203 Base-Backbone interact. energy: -1.568 local terms energy: -249.432555 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -40.164 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -804.799105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.799105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.799105 (E_RNA) where: Base-Base interactions energy: -547.909 where: short stacking energy: -226.451 Base-Backbone interact. energy: -1.630 local terms energy: -255.260701 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -791.472550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.472550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.472550 (E_RNA) where: Base-Base interactions energy: -534.126 where: short stacking energy: -231.104 Base-Backbone interact. energy: 0.034 local terms energy: -257.380658 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -69.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -742.845595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.845595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.845595 (E_RNA) where: Base-Base interactions energy: -526.089 where: short stacking energy: -211.569 Base-Backbone interact. energy: 1.337 local terms energy: -218.093849 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -651.659965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.659965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.659965 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -200.291 Base-Backbone interact. energy: -0.711 local terms energy: -212.006692 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -46.816 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -644.512004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.512004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.512004 (E_RNA) where: Base-Base interactions energy: -442.513 where: short stacking energy: -184.651 Base-Backbone interact. energy: 0.468 local terms energy: -202.467395 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -587.351792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.351792 (E_RNA) where: Base-Base interactions energy: -403.827 where: short stacking energy: -174.519 Base-Backbone interact. energy: 0.077 local terms energy: -183.601710 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -558.985923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985923 (E_RNA) where: Base-Base interactions energy: -376.184 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.454 local terms energy: -182.347924 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -31.810 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -354.589543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.589543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.589543 (E_RNA) where: Base-Base interactions energy: -195.693 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.706 local terms energy: -158.190816 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -13.913 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -212.158241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.158241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.158241 (E_RNA) where: Base-Base interactions energy: -72.361 where: short stacking energy: -65.498 Base-Backbone interact. energy: 0.756 local terms energy: -140.552633 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: 0.553 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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -840.169671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.169671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.169671 (E_RNA) where: Base-Base interactions energy: -576.782 where: short stacking energy: -255.899 Base-Backbone interact. energy: -1.186 local terms energy: -262.200970 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -72.367 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -805.529220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.529220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.529220 (E_RNA) where: Base-Base interactions energy: -572.558 where: short stacking energy: -221.624 Base-Backbone interact. energy: -0.290 local terms energy: -232.681358 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -775.805980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.805980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.805980 (E_RNA) where: Base-Base interactions energy: -528.968 where: short stacking energy: -232.054 Base-Backbone interact. energy: -1.387 local terms energy: -245.450788 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -763.027811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.027811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.027811 (E_RNA) where: Base-Base interactions energy: -534.550 where: short stacking energy: -219.168 Base-Backbone interact. energy: 2.316 local terms energy: -230.793735 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -51.849 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -667.455835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.455835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.455835 (E_RNA) where: Base-Base interactions energy: -452.147 where: short stacking energy: -201.426 Base-Backbone interact. energy: -0.576 local terms energy: -214.731951 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -53.662 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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -611.699390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.699390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.699390 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.697 local terms energy: -205.617773 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -623.452942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.452942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.452942 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.944 local terms energy: -214.706191 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -35.271 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: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -535.436168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.436168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436168 (E_RNA) where: Base-Base interactions energy: -341.909 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.476 local terms energy: -193.051707 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -45.874 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: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -337.991704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.991704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.991704 (E_RNA) where: Base-Base interactions energy: -178.479 where: short stacking energy: -99.496 Base-Backbone interact. energy: -0.625 local terms energy: -158.887997 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -26.810 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -204.768100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.768100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.768100 (E_RNA) where: Base-Base interactions energy: -68.241 where: short stacking energy: -55.361 Base-Backbone interact. energy: 4.345 local terms energy: -140.872631 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: 2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -841.063430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.063430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.063430 (E_RNA) where: Base-Base interactions energy: -565.609 where: short stacking energy: -245.443 Base-Backbone interact. energy: -1.361 local terms energy: -274.093689 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -72.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -807.474464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.474464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.474464 (E_RNA) where: Base-Base interactions energy: -569.831 where: short stacking energy: -237.299 Base-Backbone interact. energy: -0.795 local terms energy: -236.848586 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -56.922 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -794.179974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.179974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.179974 (E_RNA) where: Base-Base interactions energy: -552.126 where: short stacking energy: -254.304 Base-Backbone interact. energy: 0.195 local terms energy: -242.249260 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -38.363 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -727.017703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.017703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.017703 (E_RNA) where: Base-Base interactions energy: -496.730 where: short stacking energy: -207.567 Base-Backbone interact. energy: -1.531 local terms energy: -228.756922 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -51.793 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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -643.252925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.252925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.252925 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -177.384 Base-Backbone interact. energy: -0.726 local terms energy: -193.623256 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -34.172 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -635.808211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.808211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.808211 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.518 local terms energy: -214.758751 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -642.122512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.122512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.122512 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -190.733 Base-Backbone interact. energy: -2.018 local terms energy: -196.697770 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -523.796406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.796406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.796406 (E_RNA) where: Base-Base interactions energy: -340.617 where: short stacking energy: -164.935 Base-Backbone interact. energy: 1.511 local terms energy: -184.690584 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -335.629106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.629106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.629106 (E_RNA) where: Base-Base interactions energy: -181.763 where: short stacking energy: -104.432 Base-Backbone interact. energy: -0.083 local terms energy: -153.782917 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -15.933 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -223.567918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.567918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.567918 (E_RNA) where: Base-Base interactions energy: -58.152 where: short stacking energy: -41.604 Base-Backbone interact. energy: -0.629 local terms energy: -164.786428 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -4.993 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -823.914725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.914725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.914725 (E_RNA) where: Base-Base interactions energy: -570.021 where: short stacking energy: -255.929 Base-Backbone interact. energy: -0.467 local terms energy: -253.426462 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -69.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -831.295377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.295377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.295377 (E_RNA) where: Base-Base interactions energy: -583.058 where: short stacking energy: -230.501 Base-Backbone interact. energy: -1.691 local terms energy: -246.546848 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -785.148923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.148923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.148923 (E_RNA) where: Base-Base interactions energy: -542.303 where: short stacking energy: -249.699 Base-Backbone interact. energy: -3.425 local terms energy: -239.421496 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -71.206 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -723.737784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.737784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.737784 (E_RNA) where: Base-Base interactions energy: -507.713 where: short stacking energy: -204.608 Base-Backbone interact. energy: 0.249 local terms energy: -216.273123 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.505 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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -655.085500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.085500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.085500 (E_RNA) where: Base-Base interactions energy: -453.523 where: short stacking energy: -202.238 Base-Backbone interact. energy: -1.372 local terms energy: -200.190979 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -650.835243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.835243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.835243 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.162 local terms energy: -208.901238 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -621.903432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.903432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.903432 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -194.558 Base-Backbone interact. energy: -0.929 local terms energy: -193.709605 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -455.418783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.418783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.418783 (E_RNA) where: Base-Base interactions energy: -272.458 where: short stacking energy: -132.863 Base-Backbone interact. energy: -1.439 local terms energy: -181.521919 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -323.472130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.472130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.472130 (E_RNA) where: Base-Base interactions energy: -163.376 where: short stacking energy: -89.868 Base-Backbone interact. energy: -0.465 local terms energy: -159.631171 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -204.792103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.792103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.792103 (E_RNA) where: Base-Base interactions energy: -62.419 where: short stacking energy: -50.871 Base-Backbone interact. energy: 0.965 local terms energy: -143.338017 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -829.989720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.989720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.989720 (E_RNA) where: Base-Base interactions energy: -567.658 where: short stacking energy: -253.374 Base-Backbone interact. energy: 1.561 local terms energy: -263.893300 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -72.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -821.522831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.522831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.522831 (E_RNA) where: Base-Base interactions energy: -564.682 where: short stacking energy: -234.845 Base-Backbone interact. energy: -1.534 local terms energy: -255.307349 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -69.889 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -778.277705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.277705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.277705 (E_RNA) where: Base-Base interactions energy: -526.143 where: short stacking energy: -228.584 Base-Backbone interact. energy: -0.801 local terms energy: -251.332724 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -721.437964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.437964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.437964 (E_RNA) where: Base-Base interactions energy: -496.598 where: short stacking energy: -202.866 Base-Backbone interact. energy: -0.879 local terms energy: -223.960916 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -44.025 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -673.115702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.115702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.115702 (E_RNA) where: Base-Base interactions energy: -454.489 where: short stacking energy: -186.228 Base-Backbone interact. energy: -2.211 local terms energy: -216.415899 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -667.935993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.935993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.935993 (E_RNA) where: Base-Base interactions energy: -454.855 where: short stacking energy: -177.927 Base-Backbone interact. energy: 0.149 local terms energy: -213.229446 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -45.830 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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -605.721528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.721528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.721528 (E_RNA) where: Base-Base interactions energy: -395.261 where: short stacking energy: -182.761 Base-Backbone interact. energy: -0.909 local terms energy: -209.550831 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -43.754 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -483.037038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.037038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.037038 (E_RNA) where: Base-Base interactions energy: -299.618 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.234 local terms energy: -183.185460 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -327.876227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.876227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.876227 (E_RNA) where: Base-Base interactions energy: -191.509 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.284 local terms energy: -136.083314 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -220.315128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.315128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.315128 (E_RNA) where: Base-Base interactions energy: -82.376 where: short stacking energy: -59.926 Base-Backbone interact. energy: -0.217 local terms energy: -137.722350 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -831.147072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.147072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.147072 (E_RNA) where: Base-Base interactions energy: -570.111 where: short stacking energy: -252.480 Base-Backbone interact. energy: -0.749 local terms energy: -260.287532 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -782.674944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.674944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.674944 (E_RNA) where: Base-Base interactions energy: -543.014 where: short stacking energy: -237.113 Base-Backbone interact. energy: -0.131 local terms energy: -239.529935 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -791.644520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.644520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.644520 (E_RNA) where: Base-Base interactions energy: -546.348 where: short stacking energy: -227.930 Base-Backbone interact. energy: -0.897 local terms energy: -244.399690 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -66.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -699.110316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.110316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.110316 (E_RNA) where: Base-Base interactions energy: -474.916 where: short stacking energy: -205.739 Base-Backbone interact. energy: -1.965 local terms energy: -222.229560 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -59.962 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -710.696582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.696582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.696582 (E_RNA) where: Base-Base interactions energy: -506.144 where: short stacking energy: -199.646 Base-Backbone interact. energy: 0.693 local terms energy: -205.245315 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -13.952 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -620.092214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.092214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.092214 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -197.823 Base-Backbone interact. energy: -0.934 local terms energy: -194.130614 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -612.149490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.149490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.149490 (E_RNA) where: Base-Base interactions energy: -412.366 where: short stacking energy: -175.126 Base-Backbone interact. energy: -1.079 local terms energy: -198.704618 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -37.966 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -485.741260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.741260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.741260 (E_RNA) where: Base-Base interactions energy: -299.933 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.976 local terms energy: -184.832612 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -360.539415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.539415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.539415 (E_RNA) where: Base-Base interactions energy: -202.114 where: short stacking energy: -115.389 Base-Backbone interact. energy: -1.182 local terms energy: -157.243616 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -205.743985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.743985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.743985 (E_RNA) where: Base-Base interactions energy: -89.695 where: short stacking energy: -76.249 Base-Backbone interact. energy: 4.000 local terms energy: -120.049057 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -798.075228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.075228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.075228 (E_RNA) where: Base-Base interactions energy: -535.725 where: short stacking energy: -253.954 Base-Backbone interact. energy: -2.574 local terms energy: -259.775590 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -72.134 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -812.067830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.067830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.067830 (E_RNA) where: Base-Base interactions energy: -558.847 where: short stacking energy: -242.683 Base-Backbone interact. energy: -1.202 local terms energy: -252.019101 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -70.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -793.577896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.577896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.577896 (E_RNA) where: Base-Base interactions energy: -560.188 where: short stacking energy: -235.523 Base-Backbone interact. energy: -1.126 local terms energy: -232.264340 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -719.109832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.109832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.109832 (E_RNA) where: Base-Base interactions energy: -481.836 where: short stacking energy: -202.223 Base-Backbone interact. energy: -2.584 local terms energy: -234.689545 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -54.953 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -700.562716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.562716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.562716 (E_RNA) where: Base-Base interactions energy: -490.977 where: short stacking energy: -203.054 Base-Backbone interact. energy: -0.869 local terms energy: -208.716222 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -28.571 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -629.800910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.800910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.800910 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -186.905 Base-Backbone interact. energy: 0.777 local terms energy: -202.969918 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -48.274 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -579.261359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.261359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261359 (E_RNA) where: Base-Base interactions energy: -388.618 where: short stacking energy: -160.885 Base-Backbone interact. energy: 1.236 local terms energy: -191.879957 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -467.575440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.575440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.575440 (E_RNA) where: Base-Base interactions energy: -302.532 where: short stacking energy: -157.474 Base-Backbone interact. energy: 1.046 local terms energy: -166.089035 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -338.418863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.418863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.418863 (E_RNA) where: Base-Base interactions energy: -181.184 where: short stacking energy: -108.125 Base-Backbone interact. energy: -1.906 local terms energy: -155.329051 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -12.824 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -229.590774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.590774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.590774 (E_RNA) where: Base-Base interactions energy: -89.615 where: short stacking energy: -66.637 Base-Backbone interact. energy: -1.141 local terms energy: -138.834787 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: 5.672 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -814.790727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.790727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.790727 (E_RNA) where: Base-Base interactions energy: -557.588 where: short stacking energy: -235.449 Base-Backbone interact. energy: -0.506 local terms energy: -256.697209 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -72.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -801.782788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.782788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.782788 (E_RNA) where: Base-Base interactions energy: -550.790 where: short stacking energy: -240.607 Base-Backbone interact. energy: -0.746 local terms energy: -250.247280 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -70.098 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: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -798.472042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.472042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.472042 (E_RNA) where: Base-Base interactions energy: -564.369 where: short stacking energy: -229.145 Base-Backbone interact. energy: -0.310 local terms energy: -233.792637 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -61.829 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -719.537279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.537279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.537279 (E_RNA) where: Base-Base interactions energy: -496.133 where: short stacking energy: -203.655 Base-Backbone interact. energy: -0.795 local terms energy: -222.608783 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -50.807 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -661.975922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.975922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.975922 (E_RNA) where: Base-Base interactions energy: -447.074 where: short stacking energy: -182.002 Base-Backbone interact. energy: -1.672 local terms energy: -213.229952 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -601.957134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957134 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -174.690 Base-Backbone interact. energy: 0.412 local terms energy: -209.401124 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -602.217493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.217493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.217493 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -178.118 Base-Backbone interact. energy: -1.389 local terms energy: -197.809332 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -35.648 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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -461.905154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.905154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.905154 (E_RNA) where: Base-Base interactions energy: -294.805 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.994 local terms energy: -166.105559 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -335.199300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.199300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.199300 (E_RNA) where: Base-Base interactions energy: -168.444 where: short stacking energy: -106.285 Base-Backbone interact. energy: 2.119 local terms energy: -168.874945 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -199.303668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.303668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.303668 (E_RNA) where: Base-Base interactions energy: -63.722 where: short stacking energy: -51.358 Base-Backbone interact. energy: 0.513 local terms energy: -136.095139 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -29.118 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -838.049373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.049373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.049373 (E_RNA) where: Base-Base interactions energy: -575.253 where: short stacking energy: -241.622 Base-Backbone interact. energy: -1.300 local terms energy: -261.496408 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -69.530 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -790.084377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.084377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.084377 (E_RNA) where: Base-Base interactions energy: -533.784 where: short stacking energy: -236.945 Base-Backbone interact. energy: -1.034 local terms energy: -255.266480 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -32.174 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -798.865683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.865683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.865683 (E_RNA) where: Base-Base interactions energy: -561.059 where: short stacking energy: -229.411 Base-Backbone interact. energy: -0.986 local terms energy: -236.820736 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -64.590 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -757.039764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.039764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.039764 (E_RNA) where: Base-Base interactions energy: -529.844 where: short stacking energy: -211.216 Base-Backbone interact. energy: -1.639 local terms energy: -225.556371 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -645.923566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.923566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.923566 (E_RNA) where: Base-Base interactions energy: -443.934 where: short stacking energy: -208.521 Base-Backbone interact. energy: -1.582 local terms energy: -200.407107 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -593.094742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094742 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -183.632 Base-Backbone interact. energy: -0.210 local terms energy: -201.803202 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -52.004 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -597.897930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.897930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897930 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -181.702 Base-Backbone interact. energy: -1.507 local terms energy: -195.882559 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -478.465803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.465803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.465803 (E_RNA) where: Base-Base interactions energy: -300.999 where: short stacking energy: -128.632 Base-Backbone interact. energy: -1.586 local terms energy: -175.880185 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -302.788943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.788943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.788943 (E_RNA) where: Base-Base interactions energy: -149.961 where: short stacking energy: -85.769 Base-Backbone interact. energy: -0.246 local terms energy: -152.582013 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -217.627241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.627241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.627241 (E_RNA) where: Base-Base interactions energy: -87.350 where: short stacking energy: -46.073 Base-Backbone interact. energy: 0.675 local terms energy: -130.952645 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: 10.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -843.845355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.845355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.845355 (E_RNA) where: Base-Base interactions energy: -582.291 where: short stacking energy: -254.132 Base-Backbone interact. energy: -2.686 local terms energy: -258.867816 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -67.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -811.957426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.957426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.957426 (E_RNA) where: Base-Base interactions energy: -561.323 where: short stacking energy: -229.590 Base-Backbone interact. energy: -0.446 local terms energy: -250.189390 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -762.573691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.573691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.573691 (E_RNA) where: Base-Base interactions energy: -525.858 where: short stacking energy: -223.671 Base-Backbone interact. energy: 0.032 local terms energy: -236.747704 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -54.532 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: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -759.574377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.574377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.574377 (E_RNA) where: Base-Base interactions energy: -533.603 where: short stacking energy: -220.396 Base-Backbone interact. energy: -2.238 local terms energy: -223.733467 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -58.376 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -648.038050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.038050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.038050 (E_RNA) where: Base-Base interactions energy: -417.841 where: short stacking energy: -193.959 Base-Backbone interact. energy: -0.095 local terms energy: -230.102029 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -643.982206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.982206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.982206 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.387 local terms energy: -213.865268 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -570.298614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.298614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298614 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.574 local terms energy: -191.842170 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -526.234255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.234255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.234255 (E_RNA) where: Base-Base interactions energy: -355.136 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.227 local terms energy: -170.871483 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -330.190773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.190773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.190773 (E_RNA) where: Base-Base interactions energy: -165.625 where: short stacking energy: -94.744 Base-Backbone interact. energy: 1.983 local terms energy: -166.548834 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -227.878650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.878650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.878650 (E_RNA) where: Base-Base interactions energy: -65.620 where: short stacking energy: -61.156 Base-Backbone interact. energy: 2.012 local terms energy: -164.271235 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -4.923 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: 222 Temperature: 0.900000 Total energy: -841.898726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.898726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.898726 (E_RNA) where: Base-Base interactions energy: -578.108 where: short stacking energy: -243.127 Base-Backbone interact. energy: -2.746 local terms energy: -261.043848 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -73.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -820.561519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.561519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.561519 (E_RNA) where: Base-Base interactions energy: -574.720 where: short stacking energy: -223.634 Base-Backbone interact. energy: -1.540 local terms energy: -244.301567 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -65.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -776.940266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.940266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.940266 (E_RNA) where: Base-Base interactions energy: -535.415 where: short stacking energy: -244.512 Base-Backbone interact. energy: -0.936 local terms energy: -240.590073 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -729.873744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.873744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.873744 (E_RNA) where: Base-Base interactions energy: -512.611 where: short stacking energy: -207.770 Base-Backbone interact. energy: -0.573 local terms energy: -216.690088 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -657.809597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.809597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.809597 (E_RNA) where: Base-Base interactions energy: -446.447 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.723 local terms energy: -210.640166 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -41.426 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -613.495620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.495620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.495620 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -193.320 Base-Backbone interact. energy: 0.016 local terms energy: -205.644710 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -538.488766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.488766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.488766 (E_RNA) where: Base-Base interactions energy: -349.415 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.659 local terms energy: -188.415372 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -514.969905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.969905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969905 (E_RNA) where: Base-Base interactions energy: -330.969 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.913 local terms energy: -183.087290 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -368.503241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.503241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.503241 (E_RNA) where: Base-Base interactions energy: -190.228 where: short stacking energy: -111.614 Base-Backbone interact. energy: 0.039 local terms energy: -178.314534 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -216.002005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.002005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.002005 (E_RNA) where: Base-Base interactions energy: -69.345 where: short stacking energy: -67.667 Base-Backbone interact. energy: 2.769 local terms energy: -149.426325 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: 6.025 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -831.702820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.702820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.702820 (E_RNA) where: Base-Base interactions energy: -571.393 where: short stacking energy: -247.708 Base-Backbone interact. energy: -0.961 local terms energy: -259.349325 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -77.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -804.289692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.289692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.289692 (E_RNA) where: Base-Base interactions energy: -550.445 where: short stacking energy: -237.564 Base-Backbone interact. energy: -0.083 local terms energy: -253.762423 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -759.964077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.964077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.964077 (E_RNA) where: Base-Base interactions energy: -514.774 where: short stacking energy: -228.211 Base-Backbone interact. energy: -1.922 local terms energy: -243.267557 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -643.575570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.575570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.575570 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -185.030 Base-Backbone interact. energy: -0.222 local terms energy: -209.010248 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -692.513010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.513010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.513010 (E_RNA) where: Base-Base interactions energy: -498.727 where: short stacking energy: -189.949 Base-Backbone interact. energy: 1.846 local terms energy: -195.632698 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -608.642744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.642744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.642744 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -174.440 Base-Backbone interact. energy: -0.394 local terms energy: -199.696370 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -49.675 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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -569.149390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.149390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.149390 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -160.406 Base-Backbone interact. energy: 2.075 local terms energy: -193.994060 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -515.560061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.560061 (E_RNA) where: Base-Base interactions energy: -332.917 where: short stacking energy: -155.412 Base-Backbone interact. energy: 0.303 local terms energy: -182.946137 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -346.932264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.932264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.932264 (E_RNA) where: Base-Base interactions energy: -187.200 where: short stacking energy: -92.084 Base-Backbone interact. energy: 5.090 local terms energy: -164.822832 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -10.452 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -206.918205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.918205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.918205 (E_RNA) where: Base-Base interactions energy: -84.357 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.454 local terms energy: -122.107887 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -18.233 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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -839.380698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.380698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.380698 (E_RNA) where: Base-Base interactions energy: -601.920 where: short stacking energy: -244.458 Base-Backbone interact. energy: 0.301 local terms energy: -237.761739 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -33.444 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -828.785810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.785810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.785810 (E_RNA) where: Base-Base interactions energy: -563.426 where: short stacking energy: -248.371 Base-Backbone interact. energy: -0.883 local terms energy: -264.476783 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -735.959952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.959952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.959952 (E_RNA) where: Base-Base interactions energy: -515.000 where: short stacking energy: -216.877 Base-Backbone interact. energy: -0.704 local terms energy: -220.255926 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -683.052936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.052936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.052936 (E_RNA) where: Base-Base interactions energy: -468.575 where: short stacking energy: -220.596 Base-Backbone interact. energy: -0.836 local terms energy: -213.641183 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -719.287970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.287970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.287970 (E_RNA) where: Base-Base interactions energy: -492.918 where: short stacking energy: -201.662 Base-Backbone interact. energy: -1.581 local terms energy: -224.788580 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -54.107 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -609.496713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.496713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496713 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.320 local terms energy: -198.850413 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -45.266 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -567.349865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349865 (E_RNA) where: Base-Base interactions energy: -377.312 where: short stacking energy: -176.079 Base-Backbone interact. energy: 0.161 local terms energy: -190.199675 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -40.810 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -480.115399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.115399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.115399 (E_RNA) where: Base-Base interactions energy: -281.449 where: short stacking energy: -135.840 Base-Backbone interact. energy: -1.537 local terms energy: -197.128935 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -40.251 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -328.353782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.353782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.353782 (E_RNA) where: Base-Base interactions energy: -169.555 where: short stacking energy: -88.772 Base-Backbone interact. energy: 1.224 local terms energy: -160.022159 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -4.441 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -243.865973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.865973 (E_RNA) where: Base-Base interactions energy: -105.199 where: short stacking energy: -90.989 Base-Backbone interact. energy: 1.736 local terms energy: -140.402536 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: 0.231 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: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -832.178244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.178244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.178244 (E_RNA) where: Base-Base interactions energy: -590.300 where: short stacking energy: -239.254 Base-Backbone interact. energy: 1.843 local terms energy: -243.721802 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -63.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -814.659988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.659988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.659988 (E_RNA) where: Base-Base interactions energy: -553.817 where: short stacking energy: -235.173 Base-Backbone interact. energy: -1.003 local terms energy: -259.840722 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -739.357353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.357353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.357353 (E_RNA) where: Base-Base interactions energy: -489.323 where: short stacking energy: -232.706 Base-Backbone interact. energy: -0.737 local terms energy: -249.297258 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -69.406 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -707.547411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.547411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.547411 (E_RNA) where: Base-Base interactions energy: -496.663 where: short stacking energy: -207.112 Base-Backbone interact. energy: 0.328 local terms energy: -211.211902 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -663.617192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.617192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.617192 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -182.594 Base-Backbone interact. energy: -1.694 local terms energy: -243.184959 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -633.243460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.243460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.243460 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -185.489 Base-Backbone interact. energy: -2.233 local terms energy: -197.880956 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -555.583565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.583565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.583565 (E_RNA) where: Base-Base interactions energy: -361.432 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.830 local terms energy: -193.321833 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -40.944 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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -475.888943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.888943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.888943 (E_RNA) where: Base-Base interactions energy: -281.308 where: short stacking energy: -142.531 Base-Backbone interact. energy: 1.393 local terms energy: -195.974332 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -368.601018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.601018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.601018 (E_RNA) where: Base-Base interactions energy: -205.930 where: short stacking energy: -129.172 Base-Backbone interact. energy: -0.853 local terms energy: -161.818260 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -206.892873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.892873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.892873 (E_RNA) where: Base-Base interactions energy: -80.678 where: short stacking energy: -68.985 Base-Backbone interact. energy: -0.708 local terms energy: -125.506895 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -3.145 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -841.208010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.208010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.208010 (E_RNA) where: Base-Base interactions energy: -592.399 where: short stacking energy: -240.614 Base-Backbone interact. energy: -1.142 local terms energy: -247.666594 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -59.701 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: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -808.902288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.902288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.902288 (E_RNA) where: Base-Base interactions energy: -574.043 where: short stacking energy: -252.128 Base-Backbone interact. energy: 1.154 local terms energy: -236.013527 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -63.851 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -761.730328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.730328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.730328 (E_RNA) where: Base-Base interactions energy: -523.677 where: short stacking energy: -228.690 Base-Backbone interact. energy: -1.033 local terms energy: -237.020436 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -66.279 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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -725.546514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.546514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.546514 (E_RNA) where: Base-Base interactions energy: -501.182 where: short stacking energy: -199.501 Base-Backbone interact. energy: 3.952 local terms energy: -228.317072 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -655.080887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.080887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.080887 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -204.016 Base-Backbone interact. energy: -0.428 local terms energy: -228.371951 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -635.826207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.826207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.826207 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -188.177 Base-Backbone interact. energy: 0.577 local terms energy: -207.306776 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -565.290465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.290465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290465 (E_RNA) where: Base-Base interactions energy: -355.449 where: short stacking energy: -167.177 Base-Backbone interact. energy: -1.343 local terms energy: -208.499120 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -43.355 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -486.970707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.970707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.970707 (E_RNA) where: Base-Base interactions energy: -302.100 where: short stacking energy: -129.343 Base-Backbone interact. energy: -1.969 local terms energy: -182.901412 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -30.989 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: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -362.997664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.997664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.997664 (E_RNA) where: Base-Base interactions energy: -217.838 where: short stacking energy: -111.718 Base-Backbone interact. energy: 0.945 local terms energy: -146.105254 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -9.540 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -229.591815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.591815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.591815 (E_RNA) where: Base-Base interactions energy: -80.281 where: short stacking energy: -78.057 Base-Backbone interact. energy: 1.127 local terms energy: -150.437292 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -844.987574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.987574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.987574 (E_RNA) where: Base-Base interactions energy: -593.227 where: short stacking energy: -237.101 Base-Backbone interact. energy: -0.657 local terms energy: -251.103657 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -62.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -806.251610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.251610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.251610 (E_RNA) where: Base-Base interactions energy: -538.252 where: short stacking energy: -240.302 Base-Backbone interact. energy: -2.202 local terms energy: -265.798211 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -757.318157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.318157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.318157 (E_RNA) where: Base-Base interactions energy: -529.010 where: short stacking energy: -230.335 Base-Backbone interact. energy: -0.282 local terms energy: -228.026462 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -56.438 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -716.202098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.202098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.202098 (E_RNA) where: Base-Base interactions energy: -487.110 where: short stacking energy: -207.770 Base-Backbone interact. energy: 2.513 local terms energy: -231.604800 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -55.886 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: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -663.359983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.359983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.359983 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -197.541 Base-Backbone interact. energy: -0.354 local terms energy: -217.372861 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -57.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -676.944644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.944644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.944644 (E_RNA) where: Base-Base interactions energy: -457.622 where: short stacking energy: -198.774 Base-Backbone interact. energy: -0.490 local terms energy: -218.833247 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -48.843 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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -597.552360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552360 (E_RNA) where: Base-Base interactions energy: -390.355 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.988 local terms energy: -206.209825 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -485.011678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.011678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.011678 (E_RNA) where: Base-Base interactions energy: -301.813 where: short stacking energy: -158.775 Base-Backbone interact. energy: -1.349 local terms energy: -181.849837 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -30.885 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: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -339.260801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.260801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.260801 (E_RNA) where: Base-Base interactions energy: -182.435 where: short stacking energy: -99.381 Base-Backbone interact. energy: 2.573 local terms energy: -159.398869 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -218.393157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.393157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.393157 (E_RNA) where: Base-Base interactions energy: -72.958 where: short stacking energy: -65.010 Base-Backbone interact. energy: -1.444 local terms energy: -143.990801 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -839.419097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.419097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.419097 (E_RNA) where: Base-Base interactions energy: -580.904 where: short stacking energy: -239.335 Base-Backbone interact. energy: -0.633 local terms energy: -257.882352 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -799.547626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.547626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.547626 (E_RNA) where: Base-Base interactions energy: -546.735 where: short stacking energy: -249.258 Base-Backbone interact. energy: -0.804 local terms energy: -252.008944 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -776.356424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.356424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.356424 (E_RNA) where: Base-Base interactions energy: -525.729 where: short stacking energy: -230.037 Base-Backbone interact. energy: 0.192 local terms energy: -250.819136 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -66.097 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: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -746.962988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.962988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.962988 (E_RNA) where: Base-Base interactions energy: -518.565 where: short stacking energy: -216.944 Base-Backbone interact. energy: -1.578 local terms energy: -226.819932 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -57.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -670.739868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.739868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.739868 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -187.927 Base-Backbone interact. energy: -2.042 local terms energy: -223.402603 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -43.482 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -650.131098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.131098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.131098 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -192.632 Base-Backbone interact. energy: 0.875 local terms energy: -232.063994 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -52.402 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -606.708327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.708327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.708327 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -168.943 Base-Backbone interact. energy: -1.015 local terms energy: -184.411484 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -45.547 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: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -520.458342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.458342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.458342 (E_RNA) where: Base-Base interactions energy: -326.106 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.839 local terms energy: -193.513529 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -24.681 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -331.059130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.059130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.059130 (E_RNA) where: Base-Base interactions energy: -192.200 where: short stacking energy: -98.358 Base-Backbone interact. energy: 0.831 local terms energy: -139.690188 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -264.415850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.415850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.415850 (E_RNA) where: Base-Base interactions energy: -123.013 where: short stacking energy: -81.191 Base-Backbone interact. energy: -0.748 local terms energy: -140.654318 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -836.230627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.230627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.230627 (E_RNA) where: Base-Base interactions energy: -571.834 where: short stacking energy: -245.340 Base-Backbone interact. energy: -1.853 local terms energy: -262.544008 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -71.420 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: 229 Temperature: 0.950000 Total energy: -802.290243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.290243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.290243 (E_RNA) where: Base-Base interactions energy: -535.764 where: short stacking energy: -239.429 Base-Backbone interact. energy: -1.616 local terms energy: -264.909539 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -73.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -749.625256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.625256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.625256 (E_RNA) where: Base-Base interactions energy: -488.246 where: short stacking energy: -223.509 Base-Backbone interact. energy: -1.631 local terms energy: -259.748552 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -69.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -721.605100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.605100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.605100 (E_RNA) where: Base-Base interactions energy: -505.817 where: short stacking energy: -203.629 Base-Backbone interact. energy: 1.127 local terms energy: -216.915616 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -666.514012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.514012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.514012 (E_RNA) where: Base-Base interactions energy: -446.189 where: short stacking energy: -192.342 Base-Backbone interact. energy: 0.059 local terms energy: -220.383120 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -53.505 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -618.885947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.885947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.885947 (E_RNA) where: Base-Base interactions energy: -404.944 where: short stacking energy: -159.525 Base-Backbone interact. energy: 0.916 local terms energy: -214.858177 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -620.997196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.997196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.997196 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -184.968 Base-Backbone interact. energy: -0.061 local terms energy: -208.103879 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.354 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: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -493.774349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.774349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.774349 (E_RNA) where: Base-Base interactions energy: -313.595 where: short stacking energy: -137.581 Base-Backbone interact. energy: -2.085 local terms energy: -178.093666 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -25.489 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -336.159244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.159244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.159244 (E_RNA) where: Base-Base interactions energy: -181.484 where: short stacking energy: -108.103 Base-Backbone interact. energy: -1.036 local terms energy: -153.638799 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -229.960485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.960485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.960485 (E_RNA) where: Base-Base interactions energy: -96.813 where: short stacking energy: -57.835 Base-Backbone interact. energy: -1.318 local terms energy: -131.829458 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -840.318558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.318558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.318558 (E_RNA) where: Base-Base interactions energy: -587.964 where: short stacking energy: -244.234 Base-Backbone interact. energy: -0.136 local terms energy: -252.218318 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -795.817865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.817865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.817865 (E_RNA) where: Base-Base interactions energy: -557.176 where: short stacking energy: -231.525 Base-Backbone interact. energy: -0.991 local terms energy: -237.651475 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -31.898 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -744.188583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.188583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.188583 (E_RNA) where: Base-Base interactions energy: -502.017 where: short stacking energy: -225.980 Base-Backbone interact. energy: 0.284 local terms energy: -242.455821 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -59.688 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: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -713.003362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.003362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.003362 (E_RNA) where: Base-Base interactions energy: -500.197 where: short stacking energy: -195.001 Base-Backbone interact. energy: -0.325 local terms energy: -212.481648 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -48.254 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: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -613.367709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.367709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.367709 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -170.865 Base-Backbone interact. energy: 2.284 local terms energy: -219.024472 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -635.776449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.776449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.776449 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -189.865 Base-Backbone interact. energy: -1.877 local terms energy: -203.806860 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -48.344 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: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -590.855418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855418 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.245 local terms energy: -201.997053 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -506.167045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.167045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.167045 (E_RNA) where: Base-Base interactions energy: -313.073 where: short stacking energy: -135.155 Base-Backbone interact. energy: 0.203 local terms energy: -193.297715 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -351.780179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.780179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.780179 (E_RNA) where: Base-Base interactions energy: -191.835 where: short stacking energy: -119.041 Base-Backbone interact. energy: 3.163 local terms energy: -163.108488 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -216.295412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.295412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.295412 (E_RNA) where: Base-Base interactions energy: -84.297 where: short stacking energy: -59.964 Base-Backbone interact. energy: -0.528 local terms energy: -131.470638 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: 5.355 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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -826.226126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.226126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.226126 (E_RNA) where: Base-Base interactions energy: -572.645 where: short stacking energy: -239.617 Base-Backbone interact. energy: -0.617 local terms energy: -252.964054 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -65.807 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -777.467607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.467607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.467607 (E_RNA) where: Base-Base interactions energy: -525.362 where: short stacking energy: -229.253 Base-Backbone interact. energy: -0.829 local terms energy: -251.276956 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -790.559935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.559935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.559935 (E_RNA) where: Base-Base interactions energy: -550.212 where: short stacking energy: -234.163 Base-Backbone interact. energy: -1.173 local terms energy: -239.175280 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -25.629 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -645.648537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.648537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.648537 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -172.613 Base-Backbone interact. energy: -1.722 local terms energy: -221.340773 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -684.695881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.695881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.695881 (E_RNA) where: Base-Base interactions energy: -486.607 where: short stacking energy: -178.029 Base-Backbone interact. energy: 2.056 local terms energy: -200.145421 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -37.368 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -619.418625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.418625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.418625 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -181.238 Base-Backbone interact. energy: -0.796 local terms energy: -209.789119 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -570.867446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.867446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867446 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -180.864 Base-Backbone interact. energy: -0.127 local terms energy: -190.828559 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -37.703 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -563.683480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.683480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.683480 (E_RNA) where: Base-Base interactions energy: -359.063 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.802 local terms energy: -203.818739 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -46.668 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -328.938929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.938929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.938929 (E_RNA) where: Base-Base interactions energy: -186.311 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.370 local terms energy: -142.257606 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -4.352 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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -220.938825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.938825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.938825 (E_RNA) where: Base-Base interactions energy: -80.392 where: short stacking energy: -74.549 Base-Backbone interact. energy: -0.034 local terms energy: -140.512789 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -18.377 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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -827.470324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.470324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.470324 (E_RNA) where: Base-Base interactions energy: -566.181 where: short stacking energy: -236.287 Base-Backbone interact. energy: 0.280 local terms energy: -261.569015 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -70.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -785.511908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.511908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.511908 (E_RNA) where: Base-Base interactions energy: -535.070 where: short stacking energy: -238.480 Base-Backbone interact. energy: 0.150 local terms energy: -250.592374 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -29.578 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -791.109499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.109499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.109499 (E_RNA) where: Base-Base interactions energy: -535.728 where: short stacking energy: -235.624 Base-Backbone interact. energy: -1.233 local terms energy: -254.148810 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -71.873 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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -646.977315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.977315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.977315 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -189.009 Base-Backbone interact. energy: -2.494 local terms energy: -235.680078 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -689.886766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.886766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.886766 (E_RNA) where: Base-Base interactions energy: -485.373 where: short stacking energy: -183.312 Base-Backbone interact. energy: 0.318 local terms energy: -204.832696 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -47.563 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -619.274258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.274258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.274258 (E_RNA) where: Base-Base interactions energy: -402.915 where: short stacking energy: -189.098 Base-Backbone interact. energy: -0.335 local terms energy: -216.024294 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -568.419011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.419011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.419011 (E_RNA) where: Base-Base interactions energy: -360.810 where: short stacking energy: -169.559 Base-Backbone interact. energy: -1.010 local terms energy: -206.599584 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -42.236 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: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -548.025839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.025839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.025839 (E_RNA) where: Base-Base interactions energy: -340.839 where: short stacking energy: -155.640 Base-Backbone interact. energy: -1.474 local terms energy: -205.712827 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -33.794 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -344.143468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.143468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.143468 (E_RNA) where: Base-Base interactions energy: -168.052 where: short stacking energy: -90.828 Base-Backbone interact. energy: -0.520 local terms energy: -175.570801 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -214.109156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.109156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.109156 (E_RNA) where: Base-Base interactions energy: -64.983 where: short stacking energy: -54.531 Base-Backbone interact. energy: -0.686 local terms energy: -148.439889 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -823.021252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.021252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.021252 (E_RNA) where: Base-Base interactions energy: -577.145 where: short stacking energy: -257.087 Base-Backbone interact. energy: -0.125 local terms energy: -245.750662 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -67.682 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -792.750021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.750021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.750021 (E_RNA) where: Base-Base interactions energy: -554.004 where: short stacking energy: -239.517 Base-Backbone interact. energy: -1.762 local terms energy: -236.983624 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -63.962 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -784.450338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.450338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.450338 (E_RNA) where: Base-Base interactions energy: -542.625 where: short stacking energy: -234.816 Base-Backbone interact. energy: 2.981 local terms energy: -244.805832 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -63.222 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -712.687825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.687825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.687825 (E_RNA) where: Base-Base interactions energy: -498.898 where: short stacking energy: -212.263 Base-Backbone interact. energy: 0.477 local terms energy: -214.267605 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -649.628396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.628396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.628396 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -181.298 Base-Backbone interact. energy: 1.915 local terms energy: -231.726501 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -623.718798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.718798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.718798 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -197.384 Base-Backbone interact. energy: -0.123 local terms energy: -206.740347 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -546.257064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.257064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257064 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.272 local terms energy: -195.227247 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -571.517681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.517681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.517681 (E_RNA) where: Base-Base interactions energy: -367.626 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.482 local terms energy: -203.409869 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -361.855831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.855831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.855831 (E_RNA) where: Base-Base interactions energy: -199.538 where: short stacking energy: -101.452 Base-Backbone interact. energy: 3.901 local terms energy: -166.218216 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -219.046733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.046733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.046733 (E_RNA) where: Base-Base interactions energy: -70.074 where: short stacking energy: -61.772 Base-Backbone interact. energy: -0.587 local terms energy: -148.386292 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -2.586 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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -832.500087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.500087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.500087 (E_RNA) where: Base-Base interactions energy: -570.577 where: short stacking energy: -238.129 Base-Backbone interact. energy: -0.953 local terms energy: -260.969799 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -68.047 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -795.936032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.936032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.936032 (E_RNA) where: Base-Base interactions energy: -551.021 where: short stacking energy: -233.508 Base-Backbone interact. energy: -0.174 local terms energy: -244.741232 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -64.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -778.627129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.627129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.627129 (E_RNA) where: Base-Base interactions energy: -544.456 where: short stacking energy: -239.554 Base-Backbone interact. energy: -0.701 local terms energy: -233.470141 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -58.908 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: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -705.440072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.440072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.440072 (E_RNA) where: Base-Base interactions energy: -488.617 where: short stacking energy: -202.551 Base-Backbone interact. energy: -1.756 local terms energy: -215.066449 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -48.154 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -620.511413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.511413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.511413 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -183.003 Base-Backbone interact. energy: 1.662 local terms energy: -202.090387 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -609.775764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.775764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775764 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -177.087 Base-Backbone interact. energy: -1.478 local terms energy: -196.643340 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -39.437 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -539.830490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.830490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830490 (E_RNA) where: Base-Base interactions energy: -339.891 where: short stacking energy: -160.478 Base-Backbone interact. energy: 0.592 local terms energy: -200.532095 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -543.870961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.870961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.870961 (E_RNA) where: Base-Base interactions energy: -350.563 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.607 local terms energy: -192.700600 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -24.093 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: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -365.239650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.239650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.239650 (E_RNA) where: Base-Base interactions energy: -193.346 where: short stacking energy: -106.553 Base-Backbone interact. energy: -0.106 local terms energy: -171.787187 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -24.738 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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -212.617956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.617956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.617956 (E_RNA) where: Base-Base interactions energy: -83.312 where: short stacking energy: -62.346 Base-Backbone interact. energy: -1.339 local terms energy: -127.967801 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: 8.330 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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -822.332288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.332288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.332288 (E_RNA) where: Base-Base interactions energy: -578.565 where: short stacking energy: -238.493 Base-Backbone interact. energy: -0.372 local terms energy: -243.394504 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -783.809345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.809345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.809345 (E_RNA) where: Base-Base interactions energy: -538.202 where: short stacking energy: -230.304 Base-Backbone interact. energy: 0.216 local terms energy: -245.823664 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -34.056 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -759.561547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.561547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.561547 (E_RNA) where: Base-Base interactions energy: -512.191 where: short stacking energy: -235.270 Base-Backbone interact. energy: -1.501 local terms energy: -245.870040 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -58.852 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: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -711.835179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.835179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.835179 (E_RNA) where: Base-Base interactions energy: -492.896 where: short stacking energy: -196.302 Base-Backbone interact. energy: -3.182 local terms energy: -215.757410 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -45.779 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: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -650.872706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.872706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.872706 (E_RNA) where: Base-Base interactions energy: -449.492 where: short stacking energy: -182.938 Base-Backbone interact. energy: -2.027 local terms energy: -199.354364 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -28.611 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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -662.242166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.242166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.242166 (E_RNA) where: Base-Base interactions energy: -439.721 where: short stacking energy: -195.329 Base-Backbone interact. energy: -0.469 local terms energy: -222.051755 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -534.985524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.985524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.985524 (E_RNA) where: Base-Base interactions energy: -356.099 where: short stacking energy: -143.345 Base-Backbone interact. energy: -1.586 local terms energy: -177.301089 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -535.683609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.683609 (E_RNA) where: Base-Base interactions energy: -337.184 where: short stacking energy: -151.979 Base-Backbone interact. energy: -1.037 local terms energy: -197.462863 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -353.379644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.379644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.379644 (E_RNA) where: Base-Base interactions energy: -194.973 where: short stacking energy: -87.635 Base-Backbone interact. energy: 2.523 local terms energy: -160.929398 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -33.216 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -208.183489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.183489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.183489 (E_RNA) where: Base-Base interactions energy: -87.503 where: short stacking energy: -60.497 Base-Backbone interact. energy: -1.733 local terms energy: -118.947352 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -823.616039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.616039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.616039 (E_RNA) where: Base-Base interactions energy: -579.148 where: short stacking energy: -245.359 Base-Backbone interact. energy: -0.158 local terms energy: -244.309497 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -817.418385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.418385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.418385 (E_RNA) where: Base-Base interactions energy: -563.242 where: short stacking energy: -248.262 Base-Backbone interact. energy: 1.155 local terms energy: -255.330807 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -766.030687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.030687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.030687 (E_RNA) where: Base-Base interactions energy: -527.836 where: short stacking energy: -234.621 Base-Backbone interact. energy: -1.020 local terms energy: -237.174167 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -719.893253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.893253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.893253 (E_RNA) where: Base-Base interactions energy: -508.916 where: short stacking energy: -197.648 Base-Backbone interact. energy: -1.266 local terms energy: -209.710861 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -52.157 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -669.669652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.669652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.669652 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -188.975 Base-Backbone interact. energy: -1.266 local terms energy: -226.378282 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -47.965 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -626.775536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.775536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.775536 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -187.600 Base-Backbone interact. energy: -0.507 local terms energy: -206.857180 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -552.587395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.587395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.587395 (E_RNA) where: Base-Base interactions energy: -364.426 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.188 local terms energy: -187.973478 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -531.373906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.373906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.373906 (E_RNA) where: Base-Base interactions energy: -365.571 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.960 local terms energy: -164.842572 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -24.470 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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -339.924791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.924791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.924791 (E_RNA) where: Base-Base interactions energy: -177.103 where: short stacking energy: -86.525 Base-Backbone interact. energy: 0.532 local terms energy: -163.353655 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -213.388021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.388021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.388021 (E_RNA) where: Base-Base interactions energy: -88.138 where: short stacking energy: -53.941 Base-Backbone interact. energy: -2.074 local terms energy: -123.176323 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: 1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -849.869880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.869880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.869880 (E_RNA) where: Base-Base interactions energy: -592.921 where: short stacking energy: -233.039 Base-Backbone interact. energy: -0.645 local terms energy: -256.303472 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -818.413339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.413339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.413339 (E_RNA) where: Base-Base interactions energy: -566.218 where: short stacking energy: -237.707 Base-Backbone interact. energy: -0.580 local terms energy: -251.614692 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -755.600199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.600199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.600199 (E_RNA) where: Base-Base interactions energy: -502.703 where: short stacking energy: -230.186 Base-Backbone interact. energy: -2.109 local terms energy: -250.788214 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -726.697576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.697576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.697576 (E_RNA) where: Base-Base interactions energy: -491.377 where: short stacking energy: -207.796 Base-Backbone interact. energy: -1.323 local terms energy: -233.998187 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -690.426356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.426356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.426356 (E_RNA) where: Base-Base interactions energy: -456.438 where: short stacking energy: -196.902 Base-Backbone interact. energy: -1.793 local terms energy: -232.194818 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -620.440310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.440310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.440310 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -176.121 Base-Backbone interact. energy: -2.371 local terms energy: -225.809635 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -596.276593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.276593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276593 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -181.973 Base-Backbone interact. energy: -0.394 local terms energy: -192.014565 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -40.292 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: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -494.507268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.507268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.507268 (E_RNA) where: Base-Base interactions energy: -320.928 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.126 local terms energy: -173.453443 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -24.715 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -346.402104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.402104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.402104 (E_RNA) where: Base-Base interactions energy: -193.108 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.468 local terms energy: -152.826762 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -210.131363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.131363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.131363 (E_RNA) where: Base-Base interactions energy: -73.638 where: short stacking energy: -47.585 Base-Backbone interact. energy: -0.546 local terms energy: -135.946561 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -831.344629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.344629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.344629 (E_RNA) where: Base-Base interactions energy: -582.032 where: short stacking energy: -252.416 Base-Backbone interact. energy: 0.726 local terms energy: -250.039255 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -29.925 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -813.035833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.035833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.035833 (E_RNA) where: Base-Base interactions energy: -561.309 where: short stacking energy: -223.416 Base-Backbone interact. energy: 1.711 local terms energy: -253.437262 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -738.955672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.955672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.955672 (E_RNA) where: Base-Base interactions energy: -519.586 where: short stacking energy: -199.154 Base-Backbone interact. energy: -0.611 local terms energy: -218.758900 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -719.743071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.743071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.743071 (E_RNA) where: Base-Base interactions energy: -486.198 where: short stacking energy: -209.473 Base-Backbone interact. energy: -0.707 local terms energy: -232.838660 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -708.959912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.959912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.959912 (E_RNA) where: Base-Base interactions energy: -479.926 where: short stacking energy: -200.138 Base-Backbone interact. energy: -1.930 local terms energy: -227.104461 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -57.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -646.439434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.439434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.439434 (E_RNA) where: Base-Base interactions energy: -446.090 where: short stacking energy: -195.906 Base-Backbone interact. energy: -0.966 local terms energy: -199.383934 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -41.313 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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -591.950622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950622 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.169 local terms energy: -198.551324 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -45.712 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -511.466699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.466699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.466699 (E_RNA) where: Base-Base interactions energy: -334.585 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.592 local terms energy: -176.289852 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -415.801375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.801375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.801375 (E_RNA) where: Base-Base interactions energy: -259.719 where: short stacking energy: -120.341 Base-Backbone interact. energy: -1.117 local terms energy: -154.965288 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -209.329452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.329452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.329452 (E_RNA) where: Base-Base interactions energy: -89.560 where: short stacking energy: -76.524 Base-Backbone interact. energy: -0.475 local terms energy: -119.294538 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: 6.687 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -838.621419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.621419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.621419 (E_RNA) where: Base-Base interactions energy: -571.997 where: short stacking energy: -248.096 Base-Backbone interact. energy: 0.529 local terms energy: -267.153714 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -819.021894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.021894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.021894 (E_RNA) where: Base-Base interactions energy: -566.961 where: short stacking energy: -230.169 Base-Backbone interact. energy: -0.346 local terms energy: -251.714616 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -751.516669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.516669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.516669 (E_RNA) where: Base-Base interactions energy: -530.202 where: short stacking energy: -217.713 Base-Backbone interact. energy: -1.397 local terms energy: -219.917720 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -55.526 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: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -750.826916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.826916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.826916 (E_RNA) where: Base-Base interactions energy: -507.517 where: short stacking energy: -224.225 Base-Backbone interact. energy: -1.415 local terms energy: -241.894669 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -678.243393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.243393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.243393 (E_RNA) where: Base-Base interactions energy: -466.670 where: short stacking energy: -199.630 Base-Backbone interact. energy: -1.142 local terms energy: -210.431273 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -586.210317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.210317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210317 (E_RNA) where: Base-Base interactions energy: -385.129 where: short stacking energy: -156.283 Base-Backbone interact. energy: -1.709 local terms energy: -199.372702 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -37.246 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -607.851235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.851235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.851235 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -170.404 Base-Backbone interact. energy: 0.388 local terms energy: -184.207206 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -38.330 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -528.458168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.458168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.458168 (E_RNA) where: Base-Base interactions energy: -335.163 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.731 local terms energy: -192.564454 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -440.730159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.730159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.730159 (E_RNA) where: Base-Base interactions energy: -275.712 where: short stacking energy: -122.761 Base-Backbone interact. energy: 0.981 local terms energy: -165.998382 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -21.483 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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -236.856284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.856284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.856284 (E_RNA) where: Base-Base interactions energy: -86.494 where: short stacking energy: -60.401 Base-Backbone interact. energy: -0.255 local terms energy: -150.107809 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -1.578 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: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -836.976015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.976015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.976015 (E_RNA) where: Base-Base interactions energy: -584.961 where: short stacking energy: -231.485 Base-Backbone interact. energy: -0.750 local terms energy: -251.264802 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -65.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -819.806396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.806396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.806396 (E_RNA) where: Base-Base interactions energy: -565.744 where: short stacking energy: -244.830 Base-Backbone interact. energy: 0.693 local terms energy: -254.755305 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -69.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -749.831329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.831329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.831329 (E_RNA) where: Base-Base interactions energy: -515.116 where: short stacking energy: -191.767 Base-Backbone interact. energy: -1.512 local terms energy: -233.203618 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -746.554856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.554856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.554856 (E_RNA) where: Base-Base interactions energy: -495.122 where: short stacking energy: -216.852 Base-Backbone interact. energy: -1.069 local terms energy: -250.363802 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -678.041996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.041996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.041996 (E_RNA) where: Base-Base interactions energy: -460.198 where: short stacking energy: -208.926 Base-Backbone interact. energy: -1.229 local terms energy: -216.615142 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -30.182 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -524.458438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.458438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.458438 (E_RNA) where: Base-Base interactions energy: -334.564 where: short stacking energy: -155.939 Base-Backbone interact. energy: 0.366 local terms energy: -190.259934 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -39.527 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: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -626.618843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.618843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.618843 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -181.658 Base-Backbone interact. energy: 1.622 local terms energy: -198.997300 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -481.725377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.725377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.725377 (E_RNA) where: Base-Base interactions energy: -310.249 where: short stacking energy: -136.426 Base-Backbone interact. energy: 1.078 local terms energy: -172.554031 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -477.607769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.607769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.607769 (E_RNA) where: Base-Base interactions energy: -283.345 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.747 local terms energy: -193.515979 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -219.962259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.962259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.962259 (E_RNA) where: Base-Base interactions energy: -91.026 where: short stacking energy: -57.596 Base-Backbone interact. energy: -1.215 local terms energy: -127.720646 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: 6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -834.467103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.467103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.467103 (E_RNA) where: Base-Base interactions energy: -586.192 where: short stacking energy: -241.105 Base-Backbone interact. energy: 1.073 local terms energy: -249.347824 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -64.505 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -816.915534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.915534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.915534 (E_RNA) where: Base-Base interactions energy: -573.123 where: short stacking energy: -256.153 Base-Backbone interact. energy: 6.443 local terms energy: -250.235184 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -74.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -727.110857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.110857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.110857 (E_RNA) where: Base-Base interactions energy: -499.584 where: short stacking energy: -215.774 Base-Backbone interact. energy: 0.212 local terms energy: -227.739011 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -712.114568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.114568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.114568 (E_RNA) where: Base-Base interactions energy: -480.193 where: short stacking energy: -220.909 Base-Backbone interact. energy: -1.435 local terms energy: -230.485826 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -694.591317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.591317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.591317 (E_RNA) where: Base-Base interactions energy: -475.371 where: short stacking energy: -200.816 Base-Backbone interact. energy: 2.750 local terms energy: -221.970557 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -54.789 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -593.298640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.298640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298640 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.846 local terms energy: -219.573615 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -484.625297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.625297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.625297 (E_RNA) where: Base-Base interactions energy: -307.445 where: short stacking energy: -147.323 Base-Backbone interact. energy: -1.066 local terms energy: -176.113747 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -501.012318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.012318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.012318 (E_RNA) where: Base-Base interactions energy: -320.337 where: short stacking energy: -142.069 Base-Backbone interact. energy: -2.072 local terms energy: -178.603219 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -31.928 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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -443.303749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.303749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.303749 (E_RNA) where: Base-Base interactions energy: -273.872 where: short stacking energy: -113.330 Base-Backbone interact. energy: 0.040 local terms energy: -169.471752 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -199.384596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.384596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.384596 (E_RNA) where: Base-Base interactions energy: -60.330 where: short stacking energy: -49.705 Base-Backbone interact. energy: -1.297 local terms energy: -137.758482 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: 7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -835.504438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.504438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.504438 (E_RNA) where: Base-Base interactions energy: -590.063 where: short stacking energy: -258.847 Base-Backbone interact. energy: -0.583 local terms energy: -244.857899 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -69.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -818.300033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.300033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.300033 (E_RNA) where: Base-Base interactions energy: -563.414 where: short stacking energy: -244.366 Base-Backbone interact. energy: -1.833 local terms energy: -253.053944 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -67.050 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: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -753.036115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.036115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.036115 (E_RNA) where: Base-Base interactions energy: -508.102 where: short stacking energy: -227.932 Base-Backbone interact. energy: 0.070 local terms energy: -245.003956 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -57.288 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: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -711.935679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.935679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.935679 (E_RNA) where: Base-Base interactions energy: -481.584 where: short stacking energy: -187.573 Base-Backbone interact. energy: 0.455 local terms energy: -230.806706 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -51.757 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -696.709066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.709066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.709066 (E_RNA) where: Base-Base interactions energy: -467.477 where: short stacking energy: -207.024 Base-Backbone interact. energy: -0.462 local terms energy: -228.769960 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -611.061724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.061724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.061724 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.572 local terms energy: -193.866873 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -36.048 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: 242 Temperature: 1.200000 Total energy: -506.638241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.638241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.638241 (E_RNA) where: Base-Base interactions energy: -308.917 where: short stacking energy: -144.627 Base-Backbone interact. energy: -1.923 local terms energy: -195.798194 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -493.351240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.351240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.351240 (E_RNA) where: Base-Base interactions energy: -313.349 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.417 local terms energy: -179.584907 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -432.680454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.680454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.680454 (E_RNA) where: Base-Base interactions energy: -269.552 where: short stacking energy: -117.261 Base-Backbone interact. energy: 1.590 local terms energy: -164.718799 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -209.298792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.298792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.298792 (E_RNA) where: Base-Base interactions energy: -69.269 where: short stacking energy: -59.192 Base-Backbone interact. energy: -0.734 local terms energy: -139.296108 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: 9.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -840.849236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.849236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.849236 (E_RNA) where: Base-Base interactions energy: -582.098 where: short stacking energy: -251.166 Base-Backbone interact. energy: -0.814 local terms energy: -257.937551 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -69.002 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: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -801.496332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.496332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.496332 (E_RNA) where: Base-Base interactions energy: -570.849 where: short stacking energy: -232.153 Base-Backbone interact. energy: -0.411 local terms energy: -230.236408 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -739.262932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.262932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.262932 (E_RNA) where: Base-Base interactions energy: -491.335 where: short stacking energy: -222.441 Base-Backbone interact. energy: -0.794 local terms energy: -247.134734 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -67.232 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -729.401974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.401974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.401974 (E_RNA) where: Base-Base interactions energy: -489.466 where: short stacking energy: -211.524 Base-Backbone interact. energy: 1.963 local terms energy: -241.899057 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -668.907590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.907590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.907590 (E_RNA) where: Base-Base interactions energy: -449.770 where: short stacking energy: -191.123 Base-Backbone interact. energy: -1.686 local terms energy: -217.451475 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -606.207398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.207398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.207398 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -157.861 Base-Backbone interact. energy: 3.657 local terms energy: -202.706605 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -40.718 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -472.882959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.882959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.882959 (E_RNA) where: Base-Base interactions energy: -318.925 where: short stacking energy: -140.356 Base-Backbone interact. energy: -1.453 local terms energy: -152.505060 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -471.199032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.199032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.199032 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -137.321 Base-Backbone interact. energy: -1.024 local terms energy: -183.526726 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -33.002 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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -370.009329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.009329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.009329 (E_RNA) where: Base-Base interactions energy: -226.399 where: short stacking energy: -111.541 Base-Backbone interact. energy: 4.631 local terms energy: -148.241568 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -14.120 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: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -211.894681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.894681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.894681 (E_RNA) where: Base-Base interactions energy: -67.315 where: short stacking energy: -53.354 Base-Backbone interact. energy: -0.986 local terms energy: -143.593329 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: 8.728 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: 244 Temperature: 0.900000 Total energy: -854.479552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.479552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.479552 (E_RNA) where: Base-Base interactions energy: -578.862 where: short stacking energy: -249.689 Base-Backbone interact. energy: -1.962 local terms energy: -273.655773 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -789.574824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.574824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.574824 (E_RNA) where: Base-Base interactions energy: -552.842 where: short stacking energy: -243.320 Base-Backbone interact. energy: -2.105 local terms energy: -234.627867 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -38.827 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -750.532219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.532219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.532219 (E_RNA) where: Base-Base interactions energy: -520.704 where: short stacking energy: -211.250 Base-Backbone interact. energy: 0.083 local terms energy: -229.911079 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -748.980625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.980625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.980625 (E_RNA) where: Base-Base interactions energy: -523.367 where: short stacking energy: -220.237 Base-Backbone interact. energy: -0.609 local terms energy: -225.004187 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -60.170 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -632.641491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.641491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.641491 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.240 local terms energy: -219.632508 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -53.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -664.309667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.309667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.309667 (E_RNA) where: Base-Base interactions energy: -447.790 where: short stacking energy: -213.745 Base-Backbone interact. energy: -0.461 local terms energy: -216.059314 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -485.419004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.419004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419004 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -136.365 Base-Backbone interact. energy: -0.332 local terms energy: -197.521593 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -27.556 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -454.219484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.219484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.219484 (E_RNA) where: Base-Base interactions energy: -292.147 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.275 local terms energy: -161.796866 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -420.068655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.068655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.068655 (E_RNA) where: Base-Base interactions energy: -248.282 where: short stacking energy: -132.143 Base-Backbone interact. energy: -0.718 local terms energy: -171.068594 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -224.028709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.028709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.028709 (E_RNA) where: Base-Base interactions energy: -88.308 where: short stacking energy: -61.786 Base-Backbone interact. energy: 0.084 local terms energy: -135.805239 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -849.454693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.454693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.454693 (E_RNA) where: Base-Base interactions energy: -589.796 where: short stacking energy: -256.789 Base-Backbone interact. energy: -1.299 local terms energy: -258.359535 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -787.129786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.129786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.129786 (E_RNA) where: Base-Base interactions energy: -537.633 where: short stacking energy: -226.021 Base-Backbone interact. energy: -0.510 local terms energy: -248.986950 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -739.473068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.473068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.473068 (E_RNA) where: Base-Base interactions energy: -510.069 where: short stacking energy: -214.030 Base-Backbone interact. energy: -1.557 local terms energy: -227.847533 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -60.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -718.730539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.730539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.730539 (E_RNA) where: Base-Base interactions energy: -489.246 where: short stacking energy: -211.314 Base-Backbone interact. energy: -1.883 local terms energy: -227.601900 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -57.035 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: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -633.395275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.395275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.395275 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -180.788 Base-Backbone interact. energy: -1.017 local terms energy: -212.343526 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -44.236 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -662.610618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.610618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.610618 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -196.735 Base-Backbone interact. energy: 0.409 local terms energy: -230.609039 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -463.564594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.564594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.564594 (E_RNA) where: Base-Base interactions energy: -281.551 where: short stacking energy: -120.078 Base-Backbone interact. energy: 0.172 local terms energy: -182.186514 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -34.372 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: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -477.983512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.983512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.983512 (E_RNA) where: Base-Base interactions energy: -297.902 where: short stacking energy: -139.416 Base-Backbone interact. energy: -1.083 local terms energy: -178.998536 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -32.387 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -388.738602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.738602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.738602 (E_RNA) where: Base-Base interactions energy: -220.007 where: short stacking energy: -115.424 Base-Backbone interact. energy: 1.462 local terms energy: -170.193924 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -13.752 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -203.856021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.856021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.856021 (E_RNA) where: Base-Base interactions energy: -68.796 where: short stacking energy: -58.162 Base-Backbone interact. energy: 3.687 local terms energy: -138.747033 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -3.064 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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -857.851916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.851916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.851916 (E_RNA) where: Base-Base interactions energy: -592.349 where: short stacking energy: -262.813 Base-Backbone interact. energy: -2.206 local terms energy: -263.296375 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -794.248774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.248774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.248774 (E_RNA) where: Base-Base interactions energy: -546.877 where: short stacking energy: -237.646 Base-Backbone interact. energy: -1.357 local terms energy: -246.014812 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -69.612 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: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -738.679595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.679595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.679595 (E_RNA) where: Base-Base interactions energy: -496.029 where: short stacking energy: -203.776 Base-Backbone interact. energy: -1.486 local terms energy: -241.164780 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -716.597559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.597559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.597559 (E_RNA) where: Base-Base interactions energy: -494.602 where: short stacking energy: -203.314 Base-Backbone interact. energy: -0.735 local terms energy: -221.260501 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -37.546 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: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -709.889554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.889554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.889554 (E_RNA) where: Base-Base interactions energy: -473.317 where: short stacking energy: -226.562 Base-Backbone interact. energy: -0.972 local terms energy: -235.600555 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -631.008424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.008424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.008424 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -186.015 Base-Backbone interact. energy: -0.519 local terms energy: -198.024045 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -51.835 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -459.444902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.444902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.444902 (E_RNA) where: Base-Base interactions energy: -282.310 where: short stacking energy: -127.624 Base-Backbone interact. energy: -0.776 local terms energy: -176.359536 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -17.782 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -462.596933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.596933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.596933 (E_RNA) where: Base-Base interactions energy: -300.065 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.540 local terms energy: -161.991474 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -22.003 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -391.939518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.939518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.939518 (E_RNA) where: Base-Base interactions energy: -231.594 where: short stacking energy: -114.185 Base-Backbone interact. energy: 0.544 local terms energy: -160.889055 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -243.598824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.598824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.598824 (E_RNA) where: Base-Base interactions energy: -88.816 where: short stacking energy: -70.822 Base-Backbone interact. energy: -1.492 local terms energy: -153.290761 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -846.729946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.729946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.729946 (E_RNA) where: Base-Base interactions energy: -583.730 where: short stacking energy: -257.712 Base-Backbone interact. energy: 0.522 local terms energy: -263.522206 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -791.886158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.886158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.886158 (E_RNA) where: Base-Base interactions energy: -551.885 where: short stacking energy: -233.599 Base-Backbone interact. energy: -1.084 local terms energy: -238.917390 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -65.631 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: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -691.191494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.191494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.191494 (E_RNA) where: Base-Base interactions energy: -460.402 where: short stacking energy: -183.231 Base-Backbone interact. energy: -1.891 local terms energy: -228.898917 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -711.625176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.625176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.625176 (E_RNA) where: Base-Base interactions energy: -490.461 where: short stacking energy: -222.119 Base-Backbone interact. energy: -0.489 local terms energy: -220.674749 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -67.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -710.610334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.610334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.610334 (E_RNA) where: Base-Base interactions energy: -495.448 where: short stacking energy: -218.917 Base-Backbone interact. energy: -2.258 local terms energy: -212.904579 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -58.043 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -600.395753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.395753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395753 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -177.798 Base-Backbone interact. energy: -1.287 local terms energy: -189.790083 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -484.062861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.062861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.062861 (E_RNA) where: Base-Base interactions energy: -313.676 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.085 local terms energy: -170.301641 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -462.796699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.796699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.796699 (E_RNA) where: Base-Base interactions energy: -291.208 where: short stacking energy: -129.841 Base-Backbone interact. energy: -1.938 local terms energy: -169.651151 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -386.022838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.022838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.022838 (E_RNA) where: Base-Base interactions energy: -217.575 where: short stacking energy: -123.790 Base-Backbone interact. energy: -0.371 local terms energy: -168.076582 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -24.369 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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -255.794471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.794471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.794471 (E_RNA) where: Base-Base interactions energy: -121.155 where: short stacking energy: -74.362 Base-Backbone interact. energy: 2.557 local terms energy: -137.196479 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -834.296739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.296739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.296739 (E_RNA) where: Base-Base interactions energy: -579.955 where: short stacking energy: -252.700 Base-Backbone interact. energy: -1.570 local terms energy: -252.771628 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -69.193 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -795.049466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.049466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.049466 (E_RNA) where: Base-Base interactions energy: -553.203 where: short stacking energy: -238.307 Base-Backbone interact. energy: -1.092 local terms energy: -240.753930 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -65.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -709.851444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.851444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.851444 (E_RNA) where: Base-Base interactions energy: -478.152 where: short stacking energy: -202.252 Base-Backbone interact. energy: -1.186 local terms energy: -230.513304 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -59.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -688.938790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.938790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.938790 (E_RNA) where: Base-Base interactions energy: -458.185 where: short stacking energy: -203.294 Base-Backbone interact. energy: -0.603 local terms energy: -230.151207 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -637.682225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.682225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.682225 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.658 local terms energy: -225.200158 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -694.410449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.410449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.410449 (E_RNA) where: Base-Base interactions energy: -477.530 where: short stacking energy: -193.994 Base-Backbone interact. energy: 0.362 local terms energy: -217.242187 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -490.752418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.752418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.752418 (E_RNA) where: Base-Base interactions energy: -310.225 where: short stacking energy: -130.589 Base-Backbone interact. energy: 0.193 local terms energy: -180.720284 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -470.040171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.040171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.040171 (E_RNA) where: Base-Base interactions energy: -315.758 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.631 local terms energy: -153.650945 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -26.759 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -363.090273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.090273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.090273 (E_RNA) where: Base-Base interactions energy: -185.218 where: short stacking energy: -84.677 Base-Backbone interact. energy: -1.929 local terms energy: -175.942411 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -231.101145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.101145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.101145 (E_RNA) where: Base-Base interactions energy: -87.186 where: short stacking energy: -61.367 Base-Backbone interact. energy: -1.233 local terms energy: -142.682281 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -849.793192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.793192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.793192 (E_RNA) where: Base-Base interactions energy: -584.028 where: short stacking energy: -246.651 Base-Backbone interact. energy: -1.111 local terms energy: -264.653568 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -70.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -801.725344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.725344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.725344 (E_RNA) where: Base-Base interactions energy: -555.847 where: short stacking energy: -223.824 Base-Backbone interact. energy: -0.241 local terms energy: -245.637081 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -753.606561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.606561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.606561 (E_RNA) where: Base-Base interactions energy: -496.029 where: short stacking energy: -220.158 Base-Backbone interact. energy: -1.095 local terms energy: -256.483025 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -70.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -711.173843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.173843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.173843 (E_RNA) where: Base-Base interactions energy: -473.798 where: short stacking energy: -214.851 Base-Backbone interact. energy: -1.942 local terms energy: -235.432947 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -35.370 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -641.847098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.847098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.847098 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -196.408 Base-Backbone interact. energy: -1.674 local terms energy: -204.080068 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -631.437618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.437618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.437618 (E_RNA) where: Base-Base interactions energy: -411.123 where: short stacking energy: -170.510 Base-Backbone interact. energy: -1.118 local terms energy: -219.195941 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -514.288018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.288018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.288018 (E_RNA) where: Base-Base interactions energy: -323.239 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.370 local terms energy: -190.679164 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -35.025 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -507.770793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.770793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.770793 (E_RNA) where: Base-Base interactions energy: -321.965 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.936 local terms energy: -184.869875 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -34.724 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: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -351.995423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.995423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.995423 (E_RNA) where: Base-Base interactions energy: -188.371 where: short stacking energy: -107.040 Base-Backbone interact. energy: 1.686 local terms energy: -165.310173 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -7.680 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: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -205.993066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.993066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.993066 (E_RNA) where: Base-Base interactions energy: -58.175 where: short stacking energy: -52.474 Base-Backbone interact. energy: 0.611 local terms energy: -148.428741 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -849.305272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.305272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.305272 (E_RNA) where: Base-Base interactions energy: -604.010 where: short stacking energy: -261.212 Base-Backbone interact. energy: 1.067 local terms energy: -246.362196 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -69.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -795.865699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.865699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.865699 (E_RNA) where: Base-Base interactions energy: -556.259 where: short stacking energy: -223.747 Base-Backbone interact. energy: -2.831 local terms energy: -236.775214 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -60.541 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -732.278182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.278182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.278182 (E_RNA) where: Base-Base interactions energy: -479.705 where: short stacking energy: -219.992 Base-Backbone interact. energy: -1.757 local terms energy: -250.816411 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -738.144164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.144164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.144164 (E_RNA) where: Base-Base interactions energy: -489.774 where: short stacking energy: -227.858 Base-Backbone interact. energy: -0.087 local terms energy: -248.283336 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -68.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -670.793466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.793466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.793466 (E_RNA) where: Base-Base interactions energy: -451.461 where: short stacking energy: -200.061 Base-Backbone interact. energy: 3.006 local terms energy: -222.338591 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -625.554701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.554701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.554701 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -186.780 Base-Backbone interact. energy: -1.072 local terms energy: -200.347803 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -22.096 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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -528.615883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.615883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.615883 (E_RNA) where: Base-Base interactions energy: -341.517 where: short stacking energy: -180.095 Base-Backbone interact. energy: 0.495 local terms energy: -187.594111 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -497.036607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.036607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.036607 (E_RNA) where: Base-Base interactions energy: -315.388 where: short stacking energy: -163.868 Base-Backbone interact. energy: -1.003 local terms energy: -180.645835 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -322.528598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.528598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.528598 (E_RNA) where: Base-Base interactions energy: -182.479 where: short stacking energy: -101.461 Base-Backbone interact. energy: 0.286 local terms energy: -140.335457 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -8.861 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: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -207.386173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.386173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.386173 (E_RNA) where: Base-Base interactions energy: -61.874 where: short stacking energy: -51.604 Base-Backbone interact. energy: -1.205 local terms energy: -144.307466 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: 5.982 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -842.211847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.211847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.211847 (E_RNA) where: Base-Base interactions energy: -589.059 where: short stacking energy: -259.342 Base-Backbone interact. energy: -1.972 local terms energy: -251.181527 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -749.121249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.121249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.121249 (E_RNA) where: Base-Base interactions energy: -497.931 where: short stacking energy: -217.735 Base-Backbone interact. energy: -0.390 local terms energy: -250.800411 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -65.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -773.032953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.032953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.032953 (E_RNA) where: Base-Base interactions energy: -540.644 where: short stacking energy: -231.488 Base-Backbone interact. energy: 0.916 local terms energy: -233.305085 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -32.837 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -732.722618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.722618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.722618 (E_RNA) where: Base-Base interactions energy: -484.413 where: short stacking energy: -223.392 Base-Backbone interact. energy: -2.037 local terms energy: -246.272371 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -66.661 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -640.079913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.079913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.079913 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -189.889 Base-Backbone interact. energy: -0.415 local terms energy: -218.787950 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -644.755339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.755339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.755339 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -173.309 Base-Backbone interact. energy: -2.915 local terms energy: -207.633961 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -47.873 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -506.106038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106038 (E_RNA) where: Base-Base interactions energy: -333.747 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.610 local terms energy: -171.749009 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -368.214056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.214056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.214056 (E_RNA) where: Base-Base interactions energy: -198.858 where: short stacking energy: -97.137 Base-Backbone interact. energy: -0.645 local terms energy: -168.710969 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -28.547 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -426.982149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.982149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.982149 (E_RNA) where: Base-Base interactions energy: -262.835 where: short stacking energy: -119.168 Base-Backbone interact. energy: 1.680 local terms energy: -165.826969 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -215.891450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.891450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.891450 (E_RNA) where: Base-Base interactions energy: -82.246 where: short stacking energy: -69.990 Base-Backbone interact. energy: -0.405 local terms energy: -133.240136 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: 2.013 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -854.125175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.125175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.125175 (E_RNA) where: Base-Base interactions energy: -600.208 where: short stacking energy: -261.664 Base-Backbone interact. energy: -2.243 local terms energy: -251.674394 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -67.790 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -754.562153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.562153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.562153 (E_RNA) where: Base-Base interactions energy: -512.548 where: short stacking energy: -227.930 Base-Backbone interact. energy: -0.405 local terms energy: -241.609515 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -793.365115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.365115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.365115 (E_RNA) where: Base-Base interactions energy: -545.167 where: short stacking energy: -230.061 Base-Backbone interact. energy: -1.236 local terms energy: -246.961844 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -63.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -743.268528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.268528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.268528 (E_RNA) where: Base-Base interactions energy: -501.895 where: short stacking energy: -230.655 Base-Backbone interact. energy: 0.732 local terms energy: -242.105257 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -63.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -653.673461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.673461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.673461 (E_RNA) where: Base-Base interactions energy: -449.701 where: short stacking energy: -196.362 Base-Backbone interact. energy: -0.544 local terms energy: -203.428551 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -45.495 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: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -644.664989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.664989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.664989 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -177.286 Base-Backbone interact. energy: -0.223 local terms energy: -208.677183 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -52.149 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: 252 Temperature: 1.200000 Total energy: -487.024850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.024850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.024850 (E_RNA) where: Base-Base interactions energy: -304.989 where: short stacking energy: -146.218 Base-Backbone interact. energy: 0.446 local terms energy: -182.482191 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -26.109 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -382.894599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.894599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.894599 (E_RNA) where: Base-Base interactions energy: -224.486 where: short stacking energy: -120.125 Base-Backbone interact. energy: -0.862 local terms energy: -157.546840 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -16.765 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: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -400.387679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.387679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.387679 (E_RNA) where: Base-Base interactions energy: -243.983 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.952 local terms energy: -155.452608 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -18.877 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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -211.512861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.512861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.512861 (E_RNA) where: Base-Base interactions energy: -86.680 where: short stacking energy: -81.288 Base-Backbone interact. energy: 0.746 local terms energy: -125.579077 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: 0.700 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: 253 Temperature: 0.900000 Total energy: -843.429452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.429452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.429452 (E_RNA) where: Base-Base interactions energy: -580.014 where: short stacking energy: -253.084 Base-Backbone interact. energy: -0.884 local terms energy: -262.531467 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -76.483 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -798.614629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.614629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.614629 (E_RNA) where: Base-Base interactions energy: -558.173 where: short stacking energy: -233.677 Base-Backbone interact. energy: -1.461 local terms energy: -238.979893 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -28.328 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -734.251147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.251147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.251147 (E_RNA) where: Base-Base interactions energy: -489.960 where: short stacking energy: -219.261 Base-Backbone interact. energy: -1.962 local terms energy: -242.328675 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -741.212836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.212836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.212836 (E_RNA) where: Base-Base interactions energy: -505.457 where: short stacking energy: -215.141 Base-Backbone interact. energy: -0.386 local terms energy: -235.369726 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -58.005 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -657.245142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.245142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.245142 (E_RNA) where: Base-Base interactions energy: -466.939 where: short stacking energy: -192.382 Base-Backbone interact. energy: -0.183 local terms energy: -190.123289 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -34.791 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -696.470589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.470589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.470589 (E_RNA) where: Base-Base interactions energy: -481.520 where: short stacking energy: -187.109 Base-Backbone interact. energy: -0.611 local terms energy: -214.339169 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -51.493 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -517.336077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.336077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.336077 (E_RNA) where: Base-Base interactions energy: -324.279 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.602 local terms energy: -192.455523 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -34.353 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -414.822440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.822440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.822440 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -108.806 Base-Backbone interact. energy: -2.227 local terms energy: -173.559395 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -27.786 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -373.754296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.754296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.754296 (E_RNA) where: Base-Base interactions energy: -214.557 where: short stacking energy: -110.602 Base-Backbone interact. energy: -1.077 local terms energy: -158.120200 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -18.248 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -213.971790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.971790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.971790 (E_RNA) where: Base-Base interactions energy: -71.408 where: short stacking energy: -39.828 Base-Backbone interact. energy: -0.434 local terms energy: -142.129159 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: 6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -817.777672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.777672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.777672 (E_RNA) where: Base-Base interactions energy: -565.530 where: short stacking energy: -239.266 Base-Backbone interact. energy: -1.056 local terms energy: -251.192005 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -69.421 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -841.211460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.211460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.211460 (E_RNA) where: Base-Base interactions energy: -583.319 where: short stacking energy: -250.312 Base-Backbone interact. energy: -0.487 local terms energy: -257.405696 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -760.468568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.468568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.468568 (E_RNA) where: Base-Base interactions energy: -518.766 where: short stacking energy: -222.543 Base-Backbone interact. energy: 0.137 local terms energy: -241.840016 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -60.674 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -694.561728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.561728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.561728 (E_RNA) where: Base-Base interactions energy: -466.597 where: short stacking energy: -218.869 Base-Backbone interact. energy: 1.006 local terms energy: -228.970683 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -60.846 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -726.457854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.457854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.457854 (E_RNA) where: Base-Base interactions energy: -498.328 where: short stacking energy: -203.845 Base-Backbone interact. energy: -0.777 local terms energy: -227.352499 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -54.030 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -606.143540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.143540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.143540 (E_RNA) where: Base-Base interactions energy: -386.437 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.224 local terms energy: -219.483041 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -48.366 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -558.184474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.184474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.184474 (E_RNA) where: Base-Base interactions energy: -362.274 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.979 local terms energy: -194.931538 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -43.137 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: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -428.545642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.545642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.545642 (E_RNA) where: Base-Base interactions energy: -249.673 where: short stacking energy: -120.594 Base-Backbone interact. energy: -1.713 local terms energy: -177.159634 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -17.985 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: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -389.438360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.438360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.438360 (E_RNA) where: Base-Base interactions energy: -226.295 where: short stacking energy: -105.775 Base-Backbone interact. energy: -0.893 local terms energy: -162.250033 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -15.576 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -211.343058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.343058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.343058 (E_RNA) where: Base-Base interactions energy: -81.594 where: short stacking energy: -68.380 Base-Backbone interact. energy: 2.459 local terms energy: -132.207222 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: 3.527 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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -815.725933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.725933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.725933 (E_RNA) where: Base-Base interactions energy: -561.481 where: short stacking energy: -240.190 Base-Backbone interact. energy: -1.522 local terms energy: -252.722635 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -829.630303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.630303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.630303 (E_RNA) where: Base-Base interactions energy: -568.107 where: short stacking energy: -245.356 Base-Backbone interact. energy: -1.822 local terms energy: -259.702028 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -67.209 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -742.694407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.694407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.694407 (E_RNA) where: Base-Base interactions energy: -503.953 where: short stacking energy: -210.213 Base-Backbone interact. energy: -0.860 local terms energy: -237.880826 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -740.782544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.782544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.782544 (E_RNA) where: Base-Base interactions energy: -523.593 where: short stacking energy: -216.999 Base-Backbone interact. energy: 5.647 local terms energy: -222.836705 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -54.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -667.330394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.330394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.330394 (E_RNA) where: Base-Base interactions energy: -446.794 where: short stacking energy: -208.705 Base-Backbone interact. energy: -1.364 local terms energy: -219.171944 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -55.495 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -601.944863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.944863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.944863 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -163.136 Base-Backbone interact. energy: -1.524 local terms energy: -201.406681 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -33.061 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -587.843074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.843074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.843074 (E_RNA) where: Base-Base interactions energy: -383.139 where: short stacking energy: -164.812 Base-Backbone interact. energy: -1.218 local terms energy: -203.485545 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -43.234 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -432.725169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.725169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.725169 (E_RNA) where: Base-Base interactions energy: -269.729 where: short stacking energy: -115.620 Base-Backbone interact. energy: 1.815 local terms energy: -164.810867 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -15.784 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -383.858996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.858996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.858996 (E_RNA) where: Base-Base interactions energy: -228.603 where: short stacking energy: -118.806 Base-Backbone interact. energy: 0.095 local terms energy: -155.351427 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -224.388389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.388389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.388389 (E_RNA) where: Base-Base interactions energy: -75.242 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.259 local terms energy: -148.886744 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: 6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -847.195556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.195556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.195556 (E_RNA) where: Base-Base interactions energy: -594.781 where: short stacking energy: -257.915 Base-Backbone interact. energy: -0.514 local terms energy: -251.900904 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -63.143 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -806.809692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.809692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.809692 (E_RNA) where: Base-Base interactions energy: -550.793 where: short stacking energy: -238.561 Base-Backbone interact. energy: -1.891 local terms energy: -254.125958 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -66.070 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: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -760.587034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.587034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.587034 (E_RNA) where: Base-Base interactions energy: -526.302 where: short stacking energy: -212.775 Base-Backbone interact. energy: -0.189 local terms energy: -234.095842 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -51.600 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: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -749.597926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.597926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.597926 (E_RNA) where: Base-Base interactions energy: -515.566 where: short stacking energy: -208.686 Base-Backbone interact. energy: -1.002 local terms energy: -233.030171 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -58.142 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -676.857566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.857566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.857566 (E_RNA) where: Base-Base interactions energy: -456.951 where: short stacking energy: -204.683 Base-Backbone interact. energy: -1.491 local terms energy: -218.416135 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -606.211549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211549 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -175.944 Base-Backbone interact. energy: -1.285 local terms energy: -189.313705 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -41.426 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: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -576.123122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123122 (E_RNA) where: Base-Base interactions energy: -355.754 where: short stacking energy: -174.769 Base-Backbone interact. energy: -2.400 local terms energy: -217.968533 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -53.939 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -444.819371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.819371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.819371 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.643 local terms energy: -182.028094 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -359.324499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.324499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.324499 (E_RNA) where: Base-Base interactions energy: -211.716 where: short stacking energy: -107.841 Base-Backbone interact. energy: -0.390 local terms energy: -147.218879 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -245.347058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.347058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.347058 (E_RNA) where: Base-Base interactions energy: -99.818 where: short stacking energy: -86.503 Base-Backbone interact. energy: 1.862 local terms energy: -147.390959 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -8.708 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: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -844.340036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.340036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.340036 (E_RNA) where: Base-Base interactions energy: -583.209 where: short stacking energy: -248.104 Base-Backbone interact. energy: -0.315 local terms energy: -260.816509 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -69.906 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: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -787.341782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.341782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.341782 (E_RNA) where: Base-Base interactions energy: -559.709 where: short stacking energy: -222.304 Base-Backbone interact. energy: -0.408 local terms energy: -227.224611 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -775.546584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.546584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.546584 (E_RNA) where: Base-Base interactions energy: -544.185 where: short stacking energy: -230.150 Base-Backbone interact. energy: -2.194 local terms energy: -229.167554 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -66.570 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: 257 Temperature: 1.050000 Total energy: -769.341180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.341180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.341180 (E_RNA) where: Base-Base interactions energy: -522.252 where: short stacking energy: -224.300 Base-Backbone interact. energy: -1.098 local terms energy: -245.991038 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -69.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -683.900090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.900090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.900090 (E_RNA) where: Base-Base interactions energy: -454.922 where: short stacking energy: -203.044 Base-Backbone interact. energy: -1.549 local terms energy: -227.429108 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -51.012 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -604.696278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.696278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696278 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -178.655 Base-Backbone interact. energy: -0.726 local terms energy: -208.845043 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -531.790501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.790501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.790501 (E_RNA) where: Base-Base interactions energy: -345.802 where: short stacking energy: -156.864 Base-Backbone interact. energy: -1.287 local terms energy: -184.701763 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -428.515005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.515005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.515005 (E_RNA) where: Base-Base interactions energy: -235.541 where: short stacking energy: -138.000 Base-Backbone interact. energy: 0.183 local terms energy: -193.156978 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -437.340798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.340798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.340798 (E_RNA) where: Base-Base interactions energy: -277.665 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.841 local terms energy: -158.834647 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -214.397093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.397093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.397093 (E_RNA) where: Base-Base interactions energy: -86.500 where: short stacking energy: -74.975 Base-Backbone interact. energy: -1.100 local terms energy: -126.797303 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: 8.291 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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -837.538848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.538848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.538848 (E_RNA) where: Base-Base interactions energy: -582.510 where: short stacking energy: -252.884 Base-Backbone interact. energy: -0.337 local terms energy: -254.691814 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -808.217197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.217197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.217197 (E_RNA) where: Base-Base interactions energy: -565.310 where: short stacking energy: -219.413 Base-Backbone interact. energy: -1.949 local terms energy: -240.957870 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -784.713522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.713522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.713522 (E_RNA) where: Base-Base interactions energy: -542.844 where: short stacking energy: -216.879 Base-Backbone interact. energy: -1.696 local terms energy: -240.173713 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -755.231936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.231936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.231936 (E_RNA) where: Base-Base interactions energy: -513.797 where: short stacking energy: -223.133 Base-Backbone interact. energy: 0.311 local terms energy: -241.745632 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -71.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -683.455249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.455249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.455249 (E_RNA) where: Base-Base interactions energy: -459.752 where: short stacking energy: -202.261 Base-Backbone interact. energy: -1.739 local terms energy: -221.963968 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -627.194597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.194597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.194597 (E_RNA) where: Base-Base interactions energy: -439.831 where: short stacking energy: -171.640 Base-Backbone interact. energy: -3.774 local terms energy: -183.590134 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -546.581592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.581592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.581592 (E_RNA) where: Base-Base interactions energy: -350.836 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.545 local terms energy: -195.200375 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -48.137 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: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -406.427165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.427165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.427165 (E_RNA) where: Base-Base interactions energy: -244.174 where: short stacking energy: -130.598 Base-Backbone interact. energy: -1.113 local terms energy: -161.140877 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -423.748953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.748953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.748953 (E_RNA) where: Base-Base interactions energy: -251.308 where: short stacking energy: -121.380 Base-Backbone interact. energy: -1.025 local terms energy: -171.416432 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -203.555685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.555685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.555685 (E_RNA) where: Base-Base interactions energy: -72.215 where: short stacking energy: -50.955 Base-Backbone interact. energy: -0.629 local terms energy: -130.711664 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -828.358596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.358596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.358596 (E_RNA) where: Base-Base interactions energy: -571.816 where: short stacking energy: -245.401 Base-Backbone interact. energy: 0.684 local terms energy: -257.226698 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -66.843 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: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -816.174666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.174666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.174666 (E_RNA) where: Base-Base interactions energy: -566.649 where: short stacking energy: -246.065 Base-Backbone interact. energy: 1.206 local terms energy: -250.732206 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -65.856 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -785.707304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.707304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.707304 (E_RNA) where: Base-Base interactions energy: -556.003 where: short stacking energy: -222.676 Base-Backbone interact. energy: -1.362 local terms energy: -228.341723 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -720.512419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.512419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.512419 (E_RNA) where: Base-Base interactions energy: -468.018 where: short stacking energy: -198.906 Base-Backbone interact. energy: -1.090 local terms energy: -251.404882 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -56.292 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: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -686.549113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.549113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.549113 (E_RNA) where: Base-Base interactions energy: -463.823 where: short stacking energy: -197.566 Base-Backbone interact. energy: 2.734 local terms energy: -225.459928 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -605.127658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.127658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127658 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -163.593 Base-Backbone interact. energy: -2.211 local terms energy: -193.491570 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -546.773152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773152 (E_RNA) where: Base-Base interactions energy: -355.391 where: short stacking energy: -164.798 Base-Backbone interact. energy: 0.214 local terms energy: -191.596201 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -40.961 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -427.397069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.397069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.397069 (E_RNA) where: Base-Base interactions energy: -254.482 where: short stacking energy: -123.354 Base-Backbone interact. energy: -1.749 local terms energy: -171.165520 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -19.556 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: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -429.032796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.032796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.032796 (E_RNA) where: Base-Base interactions energy: -270.893 where: short stacking energy: -132.632 Base-Backbone interact. energy: -1.545 local terms energy: -156.594834 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -20.239 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -213.383618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.383618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.383618 (E_RNA) where: Base-Base interactions energy: -71.911 where: short stacking energy: -59.901 Base-Backbone interact. energy: -0.421 local terms energy: -141.052017 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: 6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -824.922253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.922253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.922253 (E_RNA) where: Base-Base interactions energy: -570.076 where: short stacking energy: -231.898 Base-Backbone interact. energy: -0.108 local terms energy: -254.738468 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -67.158 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -815.719049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.719049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.719049 (E_RNA) where: Base-Base interactions energy: -564.123 where: short stacking energy: -249.007 Base-Backbone interact. energy: -0.511 local terms energy: -251.085198 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -72.627 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: 260 Temperature: 1.000000 Total energy: -783.280995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.280995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.280995 (E_RNA) where: Base-Base interactions energy: -546.288 where: short stacking energy: -211.527 Base-Backbone interact. energy: -1.490 local terms energy: -235.503296 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -52.022 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -740.170851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.170851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.170851 (E_RNA) where: Base-Base interactions energy: -501.323 where: short stacking energy: -219.164 Base-Backbone interact. energy: 1.177 local terms energy: -240.024266 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -688.635163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.635163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.635163 (E_RNA) where: Base-Base interactions energy: -452.249 where: short stacking energy: -212.349 Base-Backbone interact. energy: -0.211 local terms energy: -236.175327 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -610.368913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.368913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.368913 (E_RNA) where: Base-Base interactions energy: -415.654 where: short stacking energy: -182.491 Base-Backbone interact. energy: -0.623 local terms energy: -194.092587 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -23.481 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -543.923891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.923891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923891 (E_RNA) where: Base-Base interactions energy: -353.085 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.816 local terms energy: -190.022400 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -418.785885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.785885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.785885 (E_RNA) where: Base-Base interactions energy: -240.869 where: short stacking energy: -103.477 Base-Backbone interact. energy: -1.096 local terms energy: -176.821007 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -427.182560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.182560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.182560 (E_RNA) where: Base-Base interactions energy: -239.818 where: short stacking energy: -116.081 Base-Backbone interact. energy: -0.644 local terms energy: -186.720672 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -30.888 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: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -214.231503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.231503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.231503 (E_RNA) where: Base-Base interactions energy: -86.157 where: short stacking energy: -72.203 Base-Backbone interact. energy: 7.717 local terms energy: -135.792369 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -817.696916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.696916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.696916 (E_RNA) where: Base-Base interactions energy: -565.546 where: short stacking energy: -235.309 Base-Backbone interact. energy: -0.821 local terms energy: -251.330465 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -68.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -791.631324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.631324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.631324 (E_RNA) where: Base-Base interactions energy: -572.640 where: short stacking energy: -220.293 Base-Backbone interact. energy: -1.770 local terms energy: -217.221798 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -56.467 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -806.559398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.559398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.559398 (E_RNA) where: Base-Base interactions energy: -568.226 where: short stacking energy: -240.786 Base-Backbone interact. energy: -0.618 local terms energy: -237.715808 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -693.020203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.020203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.020203 (E_RNA) where: Base-Base interactions energy: -483.851 where: short stacking energy: -216.078 Base-Backbone interact. energy: 0.274 local terms energy: -209.443702 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -713.822858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.822858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.822858 (E_RNA) where: Base-Base interactions energy: -496.043 where: short stacking energy: -214.698 Base-Backbone interact. energy: -1.445 local terms energy: -216.335050 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -608.742503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.742503 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -179.026 Base-Backbone interact. energy: 2.230 local terms energy: -204.293066 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -47.334 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -567.215166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.215166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.215166 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -165.322 Base-Backbone interact. energy: 1.140 local terms energy: -189.880888 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -426.500599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.500599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.500599 (E_RNA) where: Base-Base interactions energy: -267.782 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.113 local terms energy: -158.605668 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -23.283 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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -416.264655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.264655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.264655 (E_RNA) where: Base-Base interactions energy: -250.524 where: short stacking energy: -117.372 Base-Backbone interact. energy: 0.187 local terms energy: -165.928161 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -203.660123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.660123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.660123 (E_RNA) where: Base-Base interactions energy: -82.279 where: short stacking energy: -68.735 Base-Backbone interact. energy: 1.359 local terms energy: -122.739660 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: 7.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -818.674889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.674889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.674889 (E_RNA) where: Base-Base interactions energy: -571.250 where: short stacking energy: -237.660 Base-Backbone interact. energy: -1.041 local terms energy: -246.384523 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -64.252 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -801.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.587484 (E_RNA) where: Base-Base interactions energy: -564.174 where: short stacking energy: -217.120 Base-Backbone interact. energy: -1.691 local terms energy: -235.722579 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -60.892 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -806.455987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.455987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.455987 (E_RNA) where: Base-Base interactions energy: -549.269 where: short stacking energy: -245.715 Base-Backbone interact. energy: -0.584 local terms energy: -256.603196 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -72.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -695.208010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.208010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.208010 (E_RNA) where: Base-Base interactions energy: -458.140 where: short stacking energy: -202.795 Base-Backbone interact. energy: 0.101 local terms energy: -237.169373 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -695.440931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.440931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.440931 (E_RNA) where: Base-Base interactions energy: -467.745 where: short stacking energy: -206.682 Base-Backbone interact. energy: -0.167 local terms energy: -227.529564 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -641.679681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.679681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.679681 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -199.733 Base-Backbone interact. energy: 0.612 local terms energy: -215.734782 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -31.482 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -553.457533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457533 (E_RNA) where: Base-Base interactions energy: -365.885 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.367 local terms energy: -187.205321 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -422.417381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.417381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.417381 (E_RNA) where: Base-Base interactions energy: -246.577 where: short stacking energy: -123.198 Base-Backbone interact. energy: -1.504 local terms energy: -174.336615 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -418.633132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.633132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.633132 (E_RNA) where: Base-Base interactions energy: -253.944 where: short stacking energy: -116.524 Base-Backbone interact. energy: 0.432 local terms energy: -165.120596 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -204.688570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.688570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.688570 (E_RNA) where: Base-Base interactions energy: -74.104 where: short stacking energy: -67.923 Base-Backbone interact. energy: -1.953 local terms energy: -128.632138 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: 3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -828.491602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.491602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.491602 (E_RNA) where: Base-Base interactions energy: -567.704 where: short stacking energy: -255.338 Base-Backbone interact. energy: -3.021 local terms energy: -257.766976 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -821.789584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.789584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.789584 (E_RNA) where: Base-Base interactions energy: -567.337 where: short stacking energy: -234.965 Base-Backbone interact. energy: -0.949 local terms energy: -253.503270 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -796.159717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.159717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.159717 (E_RNA) where: Base-Base interactions energy: -545.259 where: short stacking energy: -248.067 Base-Backbone interact. energy: 0.352 local terms energy: -251.253284 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -70.148 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: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -690.067779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.067779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.067779 (E_RNA) where: Base-Base interactions energy: -455.617 where: short stacking energy: -210.148 Base-Backbone interact. energy: -1.331 local terms energy: -233.120660 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -690.120612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.120612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.120612 (E_RNA) where: Base-Base interactions energy: -463.403 where: short stacking energy: -202.951 Base-Backbone interact. energy: -1.532 local terms energy: -225.185499 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -613.804216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.804216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.804216 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -180.919 Base-Backbone interact. energy: -1.568 local terms energy: -208.581503 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -585.324052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.324052 (E_RNA) where: Base-Base interactions energy: -390.632 where: short stacking energy: -182.619 Base-Backbone interact. energy: -0.602 local terms energy: -194.090696 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.386 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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -432.375109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.375109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.375109 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -132.884 Base-Backbone interact. energy: -0.235 local terms energy: -168.471120 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -379.002590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.002590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.002590 (E_RNA) where: Base-Base interactions energy: -201.634 where: short stacking energy: -101.837 Base-Backbone interact. energy: -0.403 local terms energy: -176.964822 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -23.207 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -211.023976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.023976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.023976 (E_RNA) where: Base-Base interactions energy: -95.625 where: short stacking energy: -49.242 Base-Backbone interact. energy: -0.979 local terms energy: -114.419537 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: 15.272 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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -828.590210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.590210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.590210 (E_RNA) where: Base-Base interactions energy: -567.198 where: short stacking energy: -242.507 Base-Backbone interact. energy: -1.115 local terms energy: -260.276923 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -68.303 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -803.203841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.203841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.203841 (E_RNA) where: Base-Base interactions energy: -574.436 where: short stacking energy: -239.047 Base-Backbone interact. energy: -2.336 local terms energy: -226.431739 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -769.481866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.481866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.481866 (E_RNA) where: Base-Base interactions energy: -518.092 where: short stacking energy: -225.016 Base-Backbone interact. energy: -1.422 local terms energy: -249.967726 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -65.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -694.883700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.883700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.883700 (E_RNA) where: Base-Base interactions energy: -462.206 where: short stacking energy: -189.483 Base-Backbone interact. energy: 3.148 local terms energy: -235.826174 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -50.109 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -709.925177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.925177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.925177 (E_RNA) where: Base-Base interactions energy: -492.977 where: short stacking energy: -207.784 Base-Backbone interact. energy: 0.788 local terms energy: -217.735664 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -55.348 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -597.819905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819905 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -177.620 Base-Backbone interact. energy: -0.478 local terms energy: -202.524076 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -40.319 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: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -550.079115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.079115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079115 (E_RNA) where: Base-Base interactions energy: -352.768 where: short stacking energy: -170.199 Base-Backbone interact. energy: 0.366 local terms energy: -197.676623 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -464.173992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.173992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.173992 (E_RNA) where: Base-Base interactions energy: -313.292 where: short stacking energy: -142.619 Base-Backbone interact. energy: -2.208 local terms energy: -148.674405 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -348.438474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.438474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.438474 (E_RNA) where: Base-Base interactions energy: -198.176 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.713 local terms energy: -149.550181 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -201.355402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.355402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.355402 (E_RNA) where: Base-Base interactions energy: -64.714 where: short stacking energy: -51.110 Base-Backbone interact. energy: -1.200 local terms energy: -135.440965 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: 3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -822.643305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.643305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.643305 (E_RNA) where: Base-Base interactions energy: -556.514 where: short stacking energy: -232.455 Base-Backbone interact. energy: -1.086 local terms energy: -265.043827 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -772.413582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.413582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.413582 (E_RNA) where: Base-Base interactions energy: -533.798 where: short stacking energy: -223.556 Base-Backbone interact. energy: -1.312 local terms energy: -237.302929 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -788.795853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.795853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.795853 (E_RNA) where: Base-Base interactions energy: -548.608 where: short stacking energy: -240.917 Base-Backbone interact. energy: -0.621 local terms energy: -239.567098 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -66.140 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -706.642697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.642697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.642697 (E_RNA) where: Base-Base interactions energy: -470.988 where: short stacking energy: -194.557 Base-Backbone interact. energy: -0.677 local terms energy: -234.977191 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -685.483894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.483894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.483894 (E_RNA) where: Base-Base interactions energy: -462.514 where: short stacking energy: -215.203 Base-Backbone interact. energy: -1.196 local terms energy: -221.774002 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -54.395 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -636.207111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.207111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.207111 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.873 local terms energy: -198.319484 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -40.946 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: 265 Temperature: 1.200000 Total energy: -535.922459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.922459 (E_RNA) where: Base-Base interactions energy: -342.214 where: short stacking energy: -174.312 Base-Backbone interact. energy: 0.902 local terms energy: -194.611357 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -34.744 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: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -472.217462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.217462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.217462 (E_RNA) where: Base-Base interactions energy: -311.558 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.773 local terms energy: -159.886415 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -359.135112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.135112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.135112 (E_RNA) where: Base-Base interactions energy: -198.203 where: short stacking energy: -110.259 Base-Backbone interact. energy: -0.536 local terms energy: -160.396016 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -212.091767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.091767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.091767 (E_RNA) where: Base-Base interactions energy: -73.231 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.340 local terms energy: -138.520708 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: 5.268 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -811.338381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.338381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.338381 (E_RNA) where: Base-Base interactions energy: -554.288 where: short stacking energy: -248.929 Base-Backbone interact. energy: -0.617 local terms energy: -256.433726 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -69.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -780.722724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.722724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.722724 (E_RNA) where: Base-Base interactions energy: -534.058 where: short stacking energy: -213.870 Base-Backbone interact. energy: -0.967 local terms energy: -245.697517 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -54.282 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -788.469747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.469747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.469747 (E_RNA) where: Base-Base interactions energy: -547.925 where: short stacking energy: -229.145 Base-Backbone interact. energy: -0.632 local terms energy: -239.912942 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -683.669204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.669204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.669204 (E_RNA) where: Base-Base interactions energy: -468.889 where: short stacking energy: -201.745 Base-Backbone interact. energy: -0.494 local terms energy: -214.286143 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -661.696678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.696678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.696678 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -174.599 Base-Backbone interact. energy: -0.444 local terms energy: -219.644390 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -651.398926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.398926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.398926 (E_RNA) where: Base-Base interactions energy: -437.804 where: short stacking energy: -193.841 Base-Backbone interact. energy: -1.265 local terms energy: -212.329296 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -536.803566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.803566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803566 (E_RNA) where: Base-Base interactions energy: -347.462 where: short stacking energy: -151.363 Base-Backbone interact. energy: -1.423 local terms energy: -187.918586 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -466.959143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.959143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.959143 (E_RNA) where: Base-Base interactions energy: -290.833 where: short stacking energy: -131.113 Base-Backbone interact. energy: -0.178 local terms energy: -175.948086 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -24.277 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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -374.371106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.371106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.371106 (E_RNA) where: Base-Base interactions energy: -214.385 where: short stacking energy: -109.044 Base-Backbone interact. energy: -0.716 local terms energy: -159.269853 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -21.903 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -206.220236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.220236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.220236 (E_RNA) where: Base-Base interactions energy: -78.963 where: short stacking energy: -71.689 Base-Backbone interact. energy: -1.005 local terms energy: -126.252329 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: 3.202 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -811.770798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.770798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.770798 (E_RNA) where: Base-Base interactions energy: -558.410 where: short stacking energy: -232.575 Base-Backbone interact. energy: -1.320 local terms energy: -252.041158 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -828.389644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.389644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.389644 (E_RNA) where: Base-Base interactions energy: -561.543 where: short stacking energy: -247.315 Base-Backbone interact. energy: -2.162 local terms energy: -264.684206 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -77.836 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -790.815067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.815067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.815067 (E_RNA) where: Base-Base interactions energy: -556.083 where: short stacking energy: -228.138 Base-Backbone interact. energy: -0.609 local terms energy: -234.123741 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -704.578779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.578779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.578779 (E_RNA) where: Base-Base interactions energy: -481.838 where: short stacking energy: -211.910 Base-Backbone interact. energy: -1.191 local terms energy: -221.549905 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -664.630011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.630011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.630011 (E_RNA) where: Base-Base interactions energy: -467.837 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.961 local terms energy: -195.831090 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -675.873846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.873846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.873846 (E_RNA) where: Base-Base interactions energy: -449.088 where: short stacking energy: -204.531 Base-Backbone interact. energy: -1.712 local terms energy: -225.073663 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -57.720 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -535.825073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.825073 (E_RNA) where: Base-Base interactions energy: -337.815 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.809 local terms energy: -197.201803 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -40.969 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -423.118025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.118025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.118025 (E_RNA) where: Base-Base interactions energy: -242.513 where: short stacking energy: -120.819 Base-Backbone interact. energy: 0.664 local terms energy: -181.269968 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -24.096 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: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -383.155739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.155739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.155739 (E_RNA) where: Base-Base interactions energy: -217.284 where: short stacking energy: -111.108 Base-Backbone interact. energy: -1.052 local terms energy: -164.820552 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -19.702 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -235.328956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.328956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.328956 (E_RNA) where: Base-Base interactions energy: -108.689 where: short stacking energy: -74.281 Base-Backbone interact. energy: -1.046 local terms energy: -125.594321 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: 0.086 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: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -835.608465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.608465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.608465 (E_RNA) where: Base-Base interactions energy: -568.560 where: short stacking energy: -253.149 Base-Backbone interact. energy: -2.040 local terms energy: -265.008846 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -809.483184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.483184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.483184 (E_RNA) where: Base-Base interactions energy: -566.492 where: short stacking energy: -247.909 Base-Backbone interact. energy: 0.664 local terms energy: -243.655118 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -66.690 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -770.200749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.200749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.200749 (E_RNA) where: Base-Base interactions energy: -516.331 where: short stacking energy: -202.670 Base-Backbone interact. energy: 0.206 local terms energy: -254.076269 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -716.079221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.079221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.079221 (E_RNA) where: Base-Base interactions energy: -488.309 where: short stacking energy: -207.071 Base-Backbone interact. energy: -1.141 local terms energy: -226.629211 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -59.384 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -684.548413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.548413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.548413 (E_RNA) where: Base-Base interactions energy: -457.708 where: short stacking energy: -186.197 Base-Backbone interact. energy: -2.320 local terms energy: -224.519506 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -700.401121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.401121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.401121 (E_RNA) where: Base-Base interactions energy: -502.773 where: short stacking energy: -196.106 Base-Backbone interact. energy: 0.396 local terms energy: -198.023782 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -547.612010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.612010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.612010 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.785 local terms energy: -171.675352 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -38.360 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -442.730565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.730565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.730565 (E_RNA) where: Base-Base interactions energy: -288.226 where: short stacking energy: -137.069 Base-Backbone interact. energy: -2.682 local terms energy: -151.822701 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -21.550 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -339.311617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.311617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.311617 (E_RNA) where: Base-Base interactions energy: -190.128 where: short stacking energy: -90.456 Base-Backbone interact. energy: -0.809 local terms energy: -148.374478 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -25.350 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -207.153474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.153474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.153474 (E_RNA) where: Base-Base interactions energy: -65.213 where: short stacking energy: -55.585 Base-Backbone interact. energy: 1.547 local terms energy: -143.487765 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: 1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -834.392830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.392830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.392830 (E_RNA) where: Base-Base interactions energy: -562.863 where: short stacking energy: -254.882 Base-Backbone interact. energy: 0.176 local terms energy: -271.705885 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -78.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -803.161052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.161052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.161052 (E_RNA) where: Base-Base interactions energy: -546.244 where: short stacking energy: -222.949 Base-Backbone interact. energy: -1.602 local terms energy: -255.314929 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -749.713077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.713077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.713077 (E_RNA) where: Base-Base interactions energy: -514.982 where: short stacking energy: -220.152 Base-Backbone interact. energy: -0.507 local terms energy: -234.224213 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -57.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -707.947457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.947457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.947457 (E_RNA) where: Base-Base interactions energy: -479.669 where: short stacking energy: -198.873 Base-Backbone interact. energy: -2.998 local terms energy: -225.280084 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -64.921 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -652.962915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.962915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.962915 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -170.731 Base-Backbone interact. energy: 0.180 local terms energy: -214.086376 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -660.430653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.430653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.430653 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -190.849 Base-Backbone interact. energy: -1.315 local terms energy: -223.745114 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -45.736 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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -591.594054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.594054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594054 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -183.502 Base-Backbone interact. energy: 1.114 local terms energy: -183.175056 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -39.416 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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -444.149980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.149980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.149980 (E_RNA) where: Base-Base interactions energy: -264.883 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.269 local terms energy: -178.997905 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -343.052914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.052914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.052914 (E_RNA) where: Base-Base interactions energy: -188.893 where: short stacking energy: -93.953 Base-Backbone interact. energy: -0.733 local terms energy: -153.426935 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -219.710523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.710523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.710523 (E_RNA) where: Base-Base interactions energy: -79.852 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.844 local terms energy: -139.014751 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: 2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -823.785974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.785974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.785974 (E_RNA) where: Base-Base interactions energy: -550.607 where: short stacking energy: -252.245 Base-Backbone interact. energy: -0.834 local terms energy: -272.344500 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -76.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -784.364020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.364020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.364020 (E_RNA) where: Base-Base interactions energy: -534.137 where: short stacking energy: -233.563 Base-Backbone interact. energy: -3.108 local terms energy: -247.118993 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -755.987774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.987774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.987774 (E_RNA) where: Base-Base interactions energy: -536.464 where: short stacking energy: -207.908 Base-Backbone interact. energy: -0.375 local terms energy: -219.148438 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -59.066 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: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -700.913795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.913795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.913795 (E_RNA) where: Base-Base interactions energy: -468.429 where: short stacking energy: -194.083 Base-Backbone interact. energy: -2.631 local terms energy: -229.854125 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -59.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -678.991761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.991761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.991761 (E_RNA) where: Base-Base interactions energy: -459.332 where: short stacking energy: -197.218 Base-Backbone interact. energy: -1.495 local terms energy: -218.164830 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -52.899 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -653.864710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.864710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.864710 (E_RNA) where: Base-Base interactions energy: -448.784 where: short stacking energy: -185.286 Base-Backbone interact. energy: -0.917 local terms energy: -204.163582 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -569.386828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.386828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386828 (E_RNA) where: Base-Base interactions energy: -361.979 where: short stacking energy: -174.852 Base-Backbone interact. energy: -0.658 local terms energy: -206.750125 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -34.775 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: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -442.081778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.081778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.081778 (E_RNA) where: Base-Base interactions energy: -288.779 where: short stacking energy: -128.786 Base-Backbone interact. energy: 0.917 local terms energy: -154.219408 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -346.719041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.719041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.719041 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -99.200 Base-Backbone interact. energy: -0.835 local terms energy: -155.295299 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -11.556 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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -210.695421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.695421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.695421 (E_RNA) where: Base-Base interactions energy: -76.043 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.206 local terms energy: -134.446450 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -4.115 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -837.308467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.308467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.308467 (E_RNA) where: Base-Base interactions energy: -567.225 where: short stacking energy: -242.377 Base-Backbone interact. energy: -0.867 local terms energy: -269.216408 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -70.663 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -796.904109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.904109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.904109 (E_RNA) where: Base-Base interactions energy: -556.243 where: short stacking energy: -236.765 Base-Backbone interact. energy: -0.517 local terms energy: -240.144080 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -756.148071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.148071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.148071 (E_RNA) where: Base-Base interactions energy: -512.448 where: short stacking energy: -199.367 Base-Backbone interact. energy: -0.103 local terms energy: -243.597255 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -707.828019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.828019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.828019 (E_RNA) where: Base-Base interactions energy: -475.601 where: short stacking energy: -210.521 Base-Backbone interact. energy: -0.688 local terms energy: -231.539667 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -59.915 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -679.251839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.251839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.251839 (E_RNA) where: Base-Base interactions energy: -452.098 where: short stacking energy: -187.092 Base-Backbone interact. energy: -0.605 local terms energy: -226.548461 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -674.507341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.507341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.507341 (E_RNA) where: Base-Base interactions energy: -468.164 where: short stacking energy: -184.965 Base-Backbone interact. energy: -0.391 local terms energy: -205.952360 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -575.257636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257636 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.355 local terms energy: -192.749050 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -455.683347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.683347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.683347 (E_RNA) where: Base-Base interactions energy: -281.251 where: short stacking energy: -107.432 Base-Backbone interact. energy: 2.812 local terms energy: -177.244864 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -355.201586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.201586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.201586 (E_RNA) where: Base-Base interactions energy: -201.335 where: short stacking energy: -116.349 Base-Backbone interact. energy: -2.658 local terms energy: -151.208196 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -219.275664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.275664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.275664 (E_RNA) where: Base-Base interactions energy: -86.883 where: short stacking energy: -76.344 Base-Backbone interact. energy: -0.576 local terms energy: -131.817152 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -838.121721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.121721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.121721 (E_RNA) where: Base-Base interactions energy: -573.274 where: short stacking energy: -248.081 Base-Backbone interact. energy: -2.406 local terms energy: -262.441843 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -74.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -802.312777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.312777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.312777 (E_RNA) where: Base-Base interactions energy: -554.323 where: short stacking energy: -232.437 Base-Backbone interact. energy: -1.685 local terms energy: -246.304792 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -63.244 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: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -769.725351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.725351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.725351 (E_RNA) where: Base-Base interactions energy: -539.184 where: short stacking energy: -221.632 Base-Backbone interact. energy: -2.301 local terms energy: -228.241067 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -69.717 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -729.932660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.932660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.932660 (E_RNA) where: Base-Base interactions energy: -493.375 where: short stacking energy: -224.042 Base-Backbone interact. energy: -1.084 local terms energy: -235.473488 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -677.401856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.401856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.401856 (E_RNA) where: Base-Base interactions energy: -456.877 where: short stacking energy: -182.194 Base-Backbone interact. energy: -0.746 local terms energy: -219.779415 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -36.972 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: 272 Temperature: 1.150000 Total energy: -654.252010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.252010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.252010 (E_RNA) where: Base-Base interactions energy: -442.523 where: short stacking energy: -181.581 Base-Backbone interact. energy: -2.483 local terms energy: -209.245573 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -633.721662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.721662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.721662 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -181.305 Base-Backbone interact. energy: 0.121 local terms energy: -201.940084 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -487.580116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.580116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.580116 (E_RNA) where: Base-Base interactions energy: -310.070 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.529 local terms energy: -176.980751 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -25.980 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -330.126562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.126562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.126562 (E_RNA) where: Base-Base interactions energy: -158.723 where: short stacking energy: -78.328 Base-Backbone interact. energy: -0.028 local terms energy: -171.375150 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -212.909593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.909593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.909593 (E_RNA) where: Base-Base interactions energy: -69.541 where: short stacking energy: -64.348 Base-Backbone interact. energy: -0.968 local terms energy: -142.400865 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -28.520 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -839.939831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.939831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.939831 (E_RNA) where: Base-Base interactions energy: -563.213 where: short stacking energy: -239.264 Base-Backbone interact. energy: -0.732 local terms energy: -275.994624 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -74.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -778.674134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.674134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.674134 (E_RNA) where: Base-Base interactions energy: -543.518 where: short stacking energy: -215.089 Base-Backbone interact. energy: -0.960 local terms energy: -234.195348 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -61.653 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: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -764.620433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.620433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.620433 (E_RNA) where: Base-Base interactions energy: -532.568 where: short stacking energy: -223.347 Base-Backbone interact. energy: -3.818 local terms energy: -228.234604 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -60.886 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: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -741.912766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.912766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.912766 (E_RNA) where: Base-Base interactions energy: -513.657 where: short stacking energy: -217.277 Base-Backbone interact. energy: -1.101 local terms energy: -227.154344 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -42.706 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -676.048844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.048844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.048844 (E_RNA) where: Base-Base interactions energy: -448.865 where: short stacking energy: -178.359 Base-Backbone interact. energy: -1.832 local terms energy: -225.351357 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -32.025 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: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -663.488768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.488768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.488768 (E_RNA) where: Base-Base interactions energy: -444.310 where: short stacking energy: -186.114 Base-Backbone interact. energy: -2.198 local terms energy: -216.980481 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -46.821 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -625.682467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.682467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.682467 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -184.536 Base-Backbone interact. energy: 1.020 local terms energy: -202.277128 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -45.848 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: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -445.751384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.751384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.751384 (E_RNA) where: Base-Base interactions energy: -281.905 where: short stacking energy: -121.662 Base-Backbone interact. energy: -2.103 local terms energy: -161.744085 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -15.499 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: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -339.060187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.060187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.060187 (E_RNA) where: Base-Base interactions energy: -177.692 where: short stacking energy: -101.994 Base-Backbone interact. energy: -0.799 local terms energy: -160.568479 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -18.257 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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -233.202931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.202931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.202931 (E_RNA) where: Base-Base interactions energy: -89.815 where: short stacking energy: -69.252 Base-Backbone interact. energy: -0.829 local terms energy: -142.559187 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -836.350322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.350322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.350322 (E_RNA) where: Base-Base interactions energy: -572.692 where: short stacking energy: -255.824 Base-Backbone interact. energy: -0.698 local terms energy: -262.960261 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -75.390 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: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -777.707594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.707594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.707594 (E_RNA) where: Base-Base interactions energy: -528.405 where: short stacking energy: -218.939 Base-Backbone interact. energy: -0.697 local terms energy: -248.605369 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -59.263 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -776.362149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.362149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.362149 (E_RNA) where: Base-Base interactions energy: -538.445 where: short stacking energy: -224.523 Base-Backbone interact. energy: -1.260 local terms energy: -236.657368 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -63.481 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -725.796798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.796798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.796798 (E_RNA) where: Base-Base interactions energy: -498.600 where: short stacking energy: -215.645 Base-Backbone interact. energy: -0.223 local terms energy: -226.973541 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -66.534 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: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -684.400355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.400355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.400355 (E_RNA) where: Base-Base interactions energy: -462.569 where: short stacking energy: -196.271 Base-Backbone interact. energy: -0.776 local terms energy: -221.054390 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -57.066 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: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -628.609399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.609399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.609399 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.845 local terms energy: -202.572083 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -614.539035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.539035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.539035 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -191.995 Base-Backbone interact. energy: -1.991 local terms energy: -195.850400 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -468.275220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.275220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.275220 (E_RNA) where: Base-Base interactions energy: -270.949 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.179 local terms energy: -197.148103 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -356.042539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.042539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.042539 (E_RNA) where: Base-Base interactions energy: -211.944 where: short stacking energy: -114.251 Base-Backbone interact. energy: 1.507 local terms energy: -145.604744 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -11.306 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -207.217736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.217736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.217736 (E_RNA) where: Base-Base interactions energy: -69.801 where: short stacking energy: -62.626 Base-Backbone interact. energy: 4.069 local terms energy: -141.485570 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -20.241 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: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -833.206625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.206625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.206625 (E_RNA) where: Base-Base interactions energy: -572.705 where: short stacking energy: -244.960 Base-Backbone interact. energy: -1.306 local terms energy: -259.195640 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -70.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -793.984174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.984174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.984174 (E_RNA) where: Base-Base interactions energy: -533.409 where: short stacking energy: -231.967 Base-Backbone interact. energy: -0.792 local terms energy: -259.782890 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -63.907 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: 275 Temperature: 1.000000 Total energy: -769.759133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.759133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.759133 (E_RNA) where: Base-Base interactions energy: -538.727 where: short stacking energy: -237.104 Base-Backbone interact. energy: -0.863 local terms energy: -230.169021 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -62.054 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: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -719.762925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.762925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.762925 (E_RNA) where: Base-Base interactions energy: -496.244 where: short stacking energy: -202.243 Base-Backbone interact. energy: -0.656 local terms energy: -222.862926 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -679.370545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.370545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.370545 (E_RNA) where: Base-Base interactions energy: -455.262 where: short stacking energy: -190.528 Base-Backbone interact. energy: 0.440 local terms energy: -224.548687 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -59.751 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -680.268995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.268995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.268995 (E_RNA) where: Base-Base interactions energy: -460.414 where: short stacking energy: -184.917 Base-Backbone interact. energy: -3.173 local terms energy: -216.682606 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.006 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -656.352558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.352558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.352558 (E_RNA) where: Base-Base interactions energy: -445.434 where: short stacking energy: -194.093 Base-Backbone interact. energy: -1.658 local terms energy: -209.260425 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -28.897 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: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -474.506101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.506101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.506101 (E_RNA) where: Base-Base interactions energy: -286.835 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.125 local terms energy: -187.545648 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -339.905122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.905122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.905122 (E_RNA) where: Base-Base interactions energy: -193.687 where: short stacking energy: -104.247 Base-Backbone interact. energy: 1.214 local terms energy: -147.432156 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -216.355347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.355347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.355347 (E_RNA) where: Base-Base interactions energy: -73.726 where: short stacking energy: -64.525 Base-Backbone interact. energy: -0.700 local terms energy: -141.929227 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -813.057259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.057259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.057259 (E_RNA) where: Base-Base interactions energy: -587.945 where: short stacking energy: -222.848 Base-Backbone interact. energy: -2.032 local terms energy: -223.080611 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -26.346 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: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -812.626081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.626081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.626081 (E_RNA) where: Base-Base interactions energy: -544.385 where: short stacking energy: -236.175 Base-Backbone interact. energy: -0.286 local terms energy: -267.955032 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -72.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -797.787950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.787950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.787950 (E_RNA) where: Base-Base interactions energy: -554.210 where: short stacking energy: -235.539 Base-Backbone interact. energy: -0.782 local terms energy: -242.795057 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -732.451558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.451558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.451558 (E_RNA) where: Base-Base interactions energy: -512.695 where: short stacking energy: -208.703 Base-Backbone interact. energy: -1.299 local terms energy: -218.457448 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -58.802 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: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -717.900379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.900379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.900379 (E_RNA) where: Base-Base interactions energy: -486.393 where: short stacking energy: -204.800 Base-Backbone interact. energy: -1.426 local terms energy: -230.080948 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -57.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -659.154915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.154915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.154915 (E_RNA) where: Base-Base interactions energy: -449.054 where: short stacking energy: -189.468 Base-Backbone interact. energy: -0.836 local terms energy: -209.265563 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -656.257411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.257411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.257411 (E_RNA) where: Base-Base interactions energy: -444.275 where: short stacking energy: -185.803 Base-Backbone interact. energy: 0.421 local terms energy: -212.403919 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -457.553044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.553044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.553044 (E_RNA) where: Base-Base interactions energy: -272.576 where: short stacking energy: -128.648 Base-Backbone interact. energy: -2.017 local terms energy: -182.959462 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -322.354737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.354737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.354737 (E_RNA) where: Base-Base interactions energy: -160.761 where: short stacking energy: -86.958 Base-Backbone interact. energy: 2.338 local terms energy: -163.931797 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -9.207 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: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -219.058363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.058363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.058363 (E_RNA) where: Base-Base interactions energy: -76.304 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.909 local terms energy: -141.845883 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: 7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -801.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.165408 (E_RNA) where: Base-Base interactions energy: -562.094 where: short stacking energy: -215.244 Base-Backbone interact. energy: -1.433 local terms energy: -237.639089 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -61.796 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -827.230899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.230899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.230899 (E_RNA) where: Base-Base interactions energy: -572.725 where: short stacking energy: -259.680 Base-Backbone interact. energy: -0.855 local terms energy: -253.650929 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -70.836 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -793.551025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.551025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.551025 (E_RNA) where: Base-Base interactions energy: -552.856 where: short stacking energy: -237.277 Base-Backbone interact. energy: -0.867 local terms energy: -239.827619 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -67.181 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -719.564049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.564049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.564049 (E_RNA) where: Base-Base interactions energy: -475.843 where: short stacking energy: -215.315 Base-Backbone interact. energy: -3.065 local terms energy: -240.655953 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -58.830 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -723.037628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.037628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.037628 (E_RNA) where: Base-Base interactions energy: -489.856 where: short stacking energy: -210.233 Base-Backbone interact. energy: -0.134 local terms energy: -233.047861 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -61.184 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -689.551195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.551195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.551195 (E_RNA) where: Base-Base interactions energy: -487.417 where: short stacking energy: -204.722 Base-Backbone interact. energy: -0.394 local terms energy: -201.740137 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -647.539382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.539382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.539382 (E_RNA) where: Base-Base interactions energy: -450.532 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.676 local terms energy: -196.331223 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -508.078188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.078188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.078188 (E_RNA) where: Base-Base interactions energy: -324.093 where: short stacking energy: -159.436 Base-Backbone interact. energy: -1.277 local terms energy: -182.707556 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -367.527797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.527797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.527797 (E_RNA) where: Base-Base interactions energy: -218.210 where: short stacking energy: -107.828 Base-Backbone interact. energy: 0.615 local terms energy: -149.933041 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -221.314428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.314428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.314428 (E_RNA) where: Base-Base interactions energy: -87.046 where: short stacking energy: -74.371 Base-Backbone interact. energy: 0.960 local terms energy: -135.229040 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -18.848 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: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -835.060662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.060662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.060662 (E_RNA) where: Base-Base interactions energy: -580.504 where: short stacking energy: -247.653 Base-Backbone interact. energy: 0.664 local terms energy: -255.220267 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -69.166 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: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -792.916506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.916506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.916506 (E_RNA) where: Base-Base interactions energy: -549.290 where: short stacking energy: -225.783 Base-Backbone interact. energy: -1.080 local terms energy: -242.546412 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -53.546 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: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -748.739575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.739575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.739575 (E_RNA) where: Base-Base interactions energy: -506.551 where: short stacking energy: -198.526 Base-Backbone interact. energy: -0.203 local terms energy: -241.985592 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -60.010 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -731.731887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.731887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.731887 (E_RNA) where: Base-Base interactions energy: -489.965 where: short stacking energy: -225.474 Base-Backbone interact. energy: -1.439 local terms energy: -240.328069 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -62.862 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: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -684.244287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.244287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.244287 (E_RNA) where: Base-Base interactions energy: -479.125 where: short stacking energy: -187.113 Base-Backbone interact. energy: -2.316 local terms energy: -202.803762 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -713.206782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.206782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.206782 (E_RNA) where: Base-Base interactions energy: -491.578 where: short stacking energy: -212.401 Base-Backbone interact. energy: -0.243 local terms energy: -221.385940 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -61.144 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -646.704637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.704637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.704637 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -195.065 Base-Backbone interact. energy: -0.907 local terms energy: -217.082747 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -57.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -473.432665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.432665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.432665 (E_RNA) where: Base-Base interactions energy: -288.458 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.256 local terms energy: -184.718317 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -33.048 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -424.586302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.586302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.586302 (E_RNA) where: Base-Base interactions energy: -237.100 where: short stacking energy: -126.035 Base-Backbone interact. energy: 0.825 local terms energy: -188.310800 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -23.498 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -236.050708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.050708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.050708 (E_RNA) where: Base-Base interactions energy: -82.640 where: short stacking energy: -80.849 Base-Backbone interact. energy: 2.000 local terms energy: -155.410763 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -823.895606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.895606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.895606 (E_RNA) where: Base-Base interactions energy: -562.457 where: short stacking energy: -255.105 Base-Backbone interact. energy: -1.678 local terms energy: -259.760684 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -70.134 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -790.370268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.370268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.370268 (E_RNA) where: Base-Base interactions energy: -544.816 where: short stacking energy: -213.815 Base-Backbone interact. energy: -2.086 local terms energy: -243.468554 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -54.521 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: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -749.973961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.973961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.973961 (E_RNA) where: Base-Base interactions energy: -515.640 where: short stacking energy: -229.045 Base-Backbone interact. energy: 0.155 local terms energy: -234.488966 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -732.639637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.639637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.639637 (E_RNA) where: Base-Base interactions energy: -492.487 where: short stacking energy: -221.959 Base-Backbone interact. energy: -2.403 local terms energy: -237.749401 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -65.322 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -679.639907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.639907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.639907 (E_RNA) where: Base-Base interactions energy: -466.445 where: short stacking energy: -207.092 Base-Backbone interact. energy: -1.502 local terms energy: -211.692800 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -597.744449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.744449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.744449 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -185.594 Base-Backbone interact. energy: 0.003 local terms energy: -186.185002 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -655.330290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.330290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.330290 (E_RNA) where: Base-Base interactions energy: -439.155 where: short stacking energy: -190.935 Base-Backbone interact. energy: -0.482 local terms energy: -215.693350 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -489.781612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.781612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.781612 (E_RNA) where: Base-Base interactions energy: -305.084 where: short stacking energy: -130.999 Base-Backbone interact. energy: -0.962 local terms energy: -183.735462 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -32.350 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -437.659965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.659965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.659965 (E_RNA) where: Base-Base interactions energy: -277.038 where: short stacking energy: -133.048 Base-Backbone interact. energy: -1.047 local terms energy: -159.575415 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -240.695732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.695732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.695732 (E_RNA) where: Base-Base interactions energy: -114.478 where: short stacking energy: -81.435 Base-Backbone interact. energy: -0.390 local terms energy: -125.827758 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -843.451381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.451381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.451381 (E_RNA) where: Base-Base interactions energy: -576.534 where: short stacking energy: -259.471 Base-Backbone interact. energy: -2.158 local terms energy: -264.759284 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -777.770518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.770518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.770518 (E_RNA) where: Base-Base interactions energy: -546.608 where: short stacking energy: -220.904 Base-Backbone interact. energy: 4.101 local terms energy: -235.263647 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -62.705 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: 280 Temperature: 1.000000 Total energy: -749.681342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.681342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.681342 (E_RNA) where: Base-Base interactions energy: -529.711 where: short stacking energy: -211.096 Base-Backbone interact. energy: -0.710 local terms energy: -219.260634 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -50.829 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: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -732.899994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.899994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.899994 (E_RNA) where: Base-Base interactions energy: -485.987 where: short stacking energy: -233.086 Base-Backbone interact. energy: -0.504 local terms energy: -246.409603 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -663.102882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.102882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.102882 (E_RNA) where: Base-Base interactions energy: -459.369 where: short stacking energy: -185.363 Base-Backbone interact. energy: 0.433 local terms energy: -204.167129 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -40.948 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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -609.498396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.498396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.498396 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -189.518 Base-Backbone interact. energy: -0.547 local terms energy: -202.425054 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -652.829390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.829390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.829390 (E_RNA) where: Base-Base interactions energy: -453.461 where: short stacking energy: -189.308 Base-Backbone interact. energy: 0.774 local terms energy: -200.142219 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -50.314 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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -475.921089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.921089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.921089 (E_RNA) where: Base-Base interactions energy: -293.773 where: short stacking energy: -151.209 Base-Backbone interact. energy: -1.639 local terms energy: -180.509180 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -30.263 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -403.872019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.872019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.872019 (E_RNA) where: Base-Base interactions energy: -253.703 where: short stacking energy: -114.206 Base-Backbone interact. energy: 2.220 local terms energy: -152.388906 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -24.614 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -229.305390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.305390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.305390 (E_RNA) where: Base-Base interactions energy: -102.941 where: short stacking energy: -64.112 Base-Backbone interact. energy: 1.875 local terms energy: -128.240283 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -22.282 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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -842.326974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.326974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.326974 (E_RNA) where: Base-Base interactions energy: -566.065 where: short stacking energy: -257.743 Base-Backbone interact. energy: -2.453 local terms energy: -273.809072 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -76.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -770.140176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.140176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.140176 (E_RNA) where: Base-Base interactions energy: -531.822 where: short stacking energy: -219.354 Base-Backbone interact. energy: 2.225 local terms energy: -240.543090 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -32.497 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: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -768.456631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.456631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.456631 (E_RNA) where: Base-Base interactions energy: -529.888 where: short stacking energy: -222.258 Base-Backbone interact. energy: -1.145 local terms energy: -237.423715 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -741.739926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.739926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.739926 (E_RNA) where: Base-Base interactions energy: -492.026 where: short stacking energy: -234.700 Base-Backbone interact. energy: 0.231 local terms energy: -249.944853 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -692.391152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.391152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.391152 (E_RNA) where: Base-Base interactions energy: -484.609 where: short stacking energy: -208.945 Base-Backbone interact. energy: -0.287 local terms energy: -207.496018 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -52.258 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: 281 Temperature: 1.150000 Total energy: -686.597722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.597722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.597722 (E_RNA) where: Base-Base interactions energy: -469.728 where: short stacking energy: -203.230 Base-Backbone interact. energy: -0.099 local terms energy: -216.770841 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -601.343657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.343657 (E_RNA) where: Base-Base interactions energy: -386.629 where: short stacking energy: -160.080 Base-Backbone interact. energy: -1.601 local terms energy: -213.114139 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -43.898 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: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -489.368716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.368716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.368716 (E_RNA) where: Base-Base interactions energy: -317.985 where: short stacking energy: -128.685 Base-Backbone interact. energy: -2.578 local terms energy: -168.805332 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -348.769194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.769194 (E_RNA) where: Base-Base interactions energy: -192.215 where: short stacking energy: -99.577 Base-Backbone interact. energy: -0.463 local terms energy: -156.091511 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -7.582 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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -242.109677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.109677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.109677 (E_RNA) where: Base-Base interactions energy: -120.016 where: short stacking energy: -74.370 Base-Backbone interact. energy: 0.171 local terms energy: -122.264546 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: 9.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -833.562477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.562477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.562477 (E_RNA) where: Base-Base interactions energy: -567.762 where: short stacking energy: -254.969 Base-Backbone interact. energy: -1.085 local terms energy: -264.714952 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -79.337 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -779.399258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.399258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.399258 (E_RNA) where: Base-Base interactions energy: -546.901 where: short stacking energy: -221.586 Base-Backbone interact. energy: -1.147 local terms energy: -231.350848 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -768.394306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.394306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.394306 (E_RNA) where: Base-Base interactions energy: -532.475 where: short stacking energy: -217.935 Base-Backbone interact. energy: -0.694 local terms energy: -235.225357 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -720.405116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.405116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.405116 (E_RNA) where: Base-Base interactions energy: -498.854 where: short stacking energy: -238.976 Base-Backbone interact. energy: -1.114 local terms energy: -220.437075 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -64.887 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: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -697.601645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.601645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.601645 (E_RNA) where: Base-Base interactions energy: -481.612 where: short stacking energy: -189.384 Base-Backbone interact. energy: 0.996 local terms energy: -216.985951 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -49.374 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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -629.411888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.411888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.411888 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -175.920 Base-Backbone interact. energy: -1.641 local terms energy: -215.112085 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -607.848533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.848533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.848533 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -180.141 Base-Backbone interact. energy: -1.129 local terms energy: -171.696085 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -467.254616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.254616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.254616 (E_RNA) where: Base-Base interactions energy: -302.516 where: short stacking energy: -136.535 Base-Backbone interact. energy: -1.192 local terms energy: -163.546539 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -29.725 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: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -344.505992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.505992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.505992 (E_RNA) where: Base-Base interactions energy: -190.130 where: short stacking energy: -106.588 Base-Backbone interact. energy: -0.029 local terms energy: -154.347265 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -226.450622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.450622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.450622 (E_RNA) where: Base-Base interactions energy: -74.480 where: short stacking energy: -67.877 Base-Backbone interact. energy: 0.053 local terms energy: -152.023137 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: 3.414 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: 283 Temperature: 0.900000 Total energy: -830.932401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.932401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.932401 (E_RNA) where: Base-Base interactions energy: -564.896 where: short stacking energy: -255.228 Base-Backbone interact. energy: -1.877 local terms energy: -264.159406 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -75.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -778.628258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.628258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.628258 (E_RNA) where: Base-Base interactions energy: -542.891 where: short stacking energy: -202.809 Base-Backbone interact. energy: 0.475 local terms energy: -236.212763 where: bonds (distance) C4'-P energy: -55.815 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -57.684 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: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -760.995187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.995187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.995187 (E_RNA) where: Base-Base interactions energy: -519.037 where: short stacking energy: -203.868 Base-Backbone interact. energy: 0.804 local terms energy: -242.761633 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -697.929377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.929377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.929377 (E_RNA) where: Base-Base interactions energy: -478.165 where: short stacking energy: -194.340 Base-Backbone interact. energy: -1.431 local terms energy: -218.333537 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -46.913 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: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -715.397079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.397079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.397079 (E_RNA) where: Base-Base interactions energy: -494.447 where: short stacking energy: -208.758 Base-Backbone interact. energy: -0.110 local terms energy: -220.840307 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -60.324 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -644.940559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.940559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.940559 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.504 local terms energy: -213.061542 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -45.883 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: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -663.378133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.378133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.378133 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -190.228 Base-Backbone interact. energy: -1.183 local terms energy: -226.716083 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -421.668076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.668076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.668076 (E_RNA) where: Base-Base interactions energy: -262.456 where: short stacking energy: -105.914 Base-Backbone interact. energy: -1.771 local terms energy: -157.440529 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -18.131 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: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -341.874082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.874082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.874082 (E_RNA) where: Base-Base interactions energy: -189.284 where: short stacking energy: -103.821 Base-Backbone interact. energy: -0.366 local terms energy: -152.224095 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -202.177038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.177038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.177038 (E_RNA) where: Base-Base interactions energy: -59.922 where: short stacking energy: -54.651 Base-Backbone interact. energy: -0.457 local terms energy: -141.798662 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -1.076 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: 284 Temperature: 0.900000 Total energy: -841.590454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.590454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.590454 (E_RNA) where: Base-Base interactions energy: -576.464 where: short stacking energy: -258.712 Base-Backbone interact. energy: -1.054 local terms energy: -264.072054 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -784.359771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.359771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.359771 (E_RNA) where: Base-Base interactions energy: -533.222 where: short stacking energy: -223.281 Base-Backbone interact. energy: -0.979 local terms energy: -250.158414 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -772.646920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.646920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.646920 (E_RNA) where: Base-Base interactions energy: -533.227 where: short stacking energy: -198.770 Base-Backbone interact. energy: -0.591 local terms energy: -238.828490 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -49.743 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -684.026844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.026844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.026844 (E_RNA) where: Base-Base interactions energy: -464.332 where: short stacking energy: -183.864 Base-Backbone interact. energy: -2.747 local terms energy: -216.946968 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -714.453701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.453701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.453701 (E_RNA) where: Base-Base interactions energy: -479.904 where: short stacking energy: -199.116 Base-Backbone interact. energy: -1.215 local terms energy: -233.334334 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -646.507731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.507731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.507731 (E_RNA) where: Base-Base interactions energy: -442.819 where: short stacking energy: -166.483 Base-Backbone interact. energy: 1.389 local terms energy: -205.077723 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -625.665105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.665105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.665105 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.220 local terms energy: -213.351487 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -442.650657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.650657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.650657 (E_RNA) where: Base-Base interactions energy: -281.793 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.470 local terms energy: -160.387860 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -28.019 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -352.588073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.588073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.588073 (E_RNA) where: Base-Base interactions energy: -165.362 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.775 local terms energy: -186.451680 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -19.676 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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -205.599106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.599106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.599106 (E_RNA) where: Base-Base interactions energy: -75.562 where: short stacking energy: -66.911 Base-Backbone interact. energy: -2.925 local terms energy: -127.112301 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: 6.938 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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -848.132604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.132604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.132604 (E_RNA) where: Base-Base interactions energy: -571.498 where: short stacking energy: -254.729 Base-Backbone interact. energy: -0.325 local terms energy: -276.309903 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -79.026 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -804.545315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.545315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.545315 (E_RNA) where: Base-Base interactions energy: -553.758 where: short stacking energy: -236.431 Base-Backbone interact. energy: 0.999 local terms energy: -251.785746 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -72.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -760.589140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.589140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.589140 (E_RNA) where: Base-Base interactions energy: -522.853 where: short stacking energy: -212.277 Base-Backbone interact. energy: -1.050 local terms energy: -236.685390 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -731.214392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.214392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.214392 (E_RNA) where: Base-Base interactions energy: -497.078 where: short stacking energy: -220.843 Base-Backbone interact. energy: 1.737 local terms energy: -235.873569 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -62.783 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -673.909751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.909751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.909751 (E_RNA) where: Base-Base interactions energy: -448.758 where: short stacking energy: -189.985 Base-Backbone interact. energy: -0.759 local terms energy: -224.392847 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -49.261 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -642.736289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.736289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.736289 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -181.531 Base-Backbone interact. energy: -0.252 local terms energy: -204.188909 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -636.513523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.513523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.513523 (E_RNA) where: Base-Base interactions energy: -447.818 where: short stacking energy: -187.803 Base-Backbone interact. energy: 0.564 local terms energy: -189.259425 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -42.756 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -443.521240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.521240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.521240 (E_RNA) where: Base-Base interactions energy: -270.386 where: short stacking energy: -133.252 Base-Backbone interact. energy: 1.265 local terms energy: -174.399764 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -347.269156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.269156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.269156 (E_RNA) where: Base-Base interactions energy: -178.902 where: short stacking energy: -89.435 Base-Backbone interact. energy: -2.094 local terms energy: -166.273435 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -23.457 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -260.115821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.115821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.115821 (E_RNA) where: Base-Base interactions energy: -117.603 where: short stacking energy: -69.623 Base-Backbone interact. energy: -0.683 local terms energy: -141.829398 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -828.348970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.348970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.348970 (E_RNA) where: Base-Base interactions energy: -575.976 where: short stacking energy: -244.623 Base-Backbone interact. energy: -1.419 local terms energy: -250.954695 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -75.207 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -838.959191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.959191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.959191 (E_RNA) where: Base-Base interactions energy: -591.509 where: short stacking energy: -249.337 Base-Backbone interact. energy: -2.400 local terms energy: -245.049668 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -761.675823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.675823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.675823 (E_RNA) where: Base-Base interactions energy: -535.223 where: short stacking energy: -224.056 Base-Backbone interact. energy: -0.693 local terms energy: -225.759734 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -26.041 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: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -737.074641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.074641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.074641 (E_RNA) where: Base-Base interactions energy: -501.361 where: short stacking energy: -220.098 Base-Backbone interact. energy: -1.626 local terms energy: -234.088227 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -62.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -680.802644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.802644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.802644 (E_RNA) where: Base-Base interactions energy: -458.662 where: short stacking energy: -191.227 Base-Backbone interact. energy: -1.649 local terms energy: -220.491001 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.300 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: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -627.068429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.068429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.068429 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -190.607 Base-Backbone interact. energy: -0.597 local terms energy: -196.021187 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -648.667142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.667142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.667142 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -191.926 Base-Backbone interact. energy: -0.186 local terms energy: -203.544148 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -447.702064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.702064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.702064 (E_RNA) where: Base-Base interactions energy: -266.497 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.627 local terms energy: -180.578391 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -249.807929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.807929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.807929 (E_RNA) where: Base-Base interactions energy: -111.906 where: short stacking energy: -75.079 Base-Backbone interact. energy: 0.195 local terms energy: -138.096277 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -9.076 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -309.358294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.358294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.358294 (E_RNA) where: Base-Base interactions energy: -172.881 where: short stacking energy: -90.383 Base-Backbone interact. energy: 0.221 local terms energy: -136.697978 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -837.490122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.490122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.490122 (E_RNA) where: Base-Base interactions energy: -577.856 where: short stacking energy: -246.372 Base-Backbone interact. energy: -0.252 local terms energy: -259.382168 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -72.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -847.764061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.764061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.764061 (E_RNA) where: Base-Base interactions energy: -576.293 where: short stacking energy: -249.720 Base-Backbone interact. energy: -0.665 local terms energy: -270.805808 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -78.421 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -763.729145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.729145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.729145 (E_RNA) where: Base-Base interactions energy: -538.316 where: short stacking energy: -228.189 Base-Backbone interact. energy: -0.767 local terms energy: -224.646973 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -755.081875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.081875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.081875 (E_RNA) where: Base-Base interactions energy: -514.885 where: short stacking energy: -222.286 Base-Backbone interact. energy: 0.096 local terms energy: -240.292709 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -686.231417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.231417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.231417 (E_RNA) where: Base-Base interactions energy: -466.498 where: short stacking energy: -187.325 Base-Backbone interact. energy: 0.452 local terms energy: -220.185596 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -673.930069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.930069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.930069 (E_RNA) where: Base-Base interactions energy: -451.216 where: short stacking energy: -191.690 Base-Backbone interact. energy: 1.249 local terms energy: -223.962648 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -607.614465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.614465 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.048 local terms energy: -203.955907 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -481.224147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.224147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.224147 (E_RNA) where: Base-Base interactions energy: -307.315 where: short stacking energy: -134.107 Base-Backbone interact. energy: 4.032 local terms energy: -177.940984 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -19.431 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -243.530888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.530888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.530888 (E_RNA) where: Base-Base interactions energy: -100.588 where: short stacking energy: -76.201 Base-Backbone interact. energy: 1.416 local terms energy: -144.358394 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -322.581041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.581041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.581041 (E_RNA) where: Base-Base interactions energy: -183.501 where: short stacking energy: -96.033 Base-Backbone interact. energy: 0.206 local terms energy: -139.286371 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -837.923843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.923843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.923843 (E_RNA) where: Base-Base interactions energy: -572.517 where: short stacking energy: -232.905 Base-Backbone interact. energy: -1.571 local terms energy: -263.835466 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -72.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -819.646867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.646867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.646867 (E_RNA) where: Base-Base interactions energy: -567.047 where: short stacking energy: -249.094 Base-Backbone interact. energy: -2.931 local terms energy: -249.668106 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -74.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -763.587495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.587495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.587495 (E_RNA) where: Base-Base interactions energy: -535.072 where: short stacking energy: -232.037 Base-Backbone interact. energy: -2.054 local terms energy: -226.460698 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -64.244 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -723.686043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.686043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.686043 (E_RNA) where: Base-Base interactions energy: -499.619 where: short stacking energy: -212.791 Base-Backbone interact. energy: 0.515 local terms energy: -224.581276 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -682.944658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.944658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.944658 (E_RNA) where: Base-Base interactions energy: -471.866 where: short stacking energy: -195.376 Base-Backbone interact. energy: -1.021 local terms energy: -210.057791 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -660.503632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.503632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.503632 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -191.808 Base-Backbone interact. energy: -1.074 local terms energy: -220.697620 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -44.753 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: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -611.429119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.429119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.429119 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.799 local terms energy: -189.240024 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -521.640782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.640782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.640782 (E_RNA) where: Base-Base interactions energy: -348.425 where: short stacking energy: -156.323 Base-Backbone interact. energy: -1.040 local terms energy: -172.175993 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -31.074 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: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -326.398836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.398836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.398836 (E_RNA) where: Base-Base interactions energy: -172.608 where: short stacking energy: -83.627 Base-Backbone interact. energy: -0.149 local terms energy: -153.641940 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -11.252 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -220.602430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.602430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.602430 (E_RNA) where: Base-Base interactions energy: -71.848 where: short stacking energy: -46.078 Base-Backbone interact. energy: -0.884 local terms energy: -147.871175 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: 5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -843.131581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.131581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.131581 (E_RNA) where: Base-Base interactions energy: -585.093 where: short stacking energy: -239.276 Base-Backbone interact. energy: -1.763 local terms energy: -256.274993 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -73.754 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: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -822.577809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.577809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.577809 (E_RNA) where: Base-Base interactions energy: -574.979 where: short stacking energy: -248.513 Base-Backbone interact. energy: -1.272 local terms energy: -246.326738 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -756.120387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.120387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.120387 (E_RNA) where: Base-Base interactions energy: -522.373 where: short stacking energy: -212.553 Base-Backbone interact. energy: 2.813 local terms energy: -236.559922 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -737.195582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.195582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.195582 (E_RNA) where: Base-Base interactions energy: -513.057 where: short stacking energy: -212.493 Base-Backbone interact. energy: -1.967 local terms energy: -222.171034 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -688.605030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.605030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.605030 (E_RNA) where: Base-Base interactions energy: -474.519 where: short stacking energy: -185.405 Base-Backbone interact. energy: 2.958 local terms energy: -217.043622 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -625.302324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.302324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.302324 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -178.632 Base-Backbone interact. energy: -0.644 local terms energy: -193.526464 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -44.250 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: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -578.539084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.539084 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -161.521 Base-Backbone interact. energy: -1.376 local terms energy: -203.498856 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -503.749554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.749554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.749554 (E_RNA) where: Base-Base interactions energy: -325.808 where: short stacking energy: -152.742 Base-Backbone interact. energy: -1.083 local terms energy: -176.858313 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -348.054846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.054846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.054846 (E_RNA) where: Base-Base interactions energy: -184.133 where: short stacking energy: -104.086 Base-Backbone interact. energy: -1.334 local terms energy: -162.587257 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -193.318393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.318393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.318393 (E_RNA) where: Base-Base interactions energy: -60.580 where: short stacking energy: -56.269 Base-Backbone interact. energy: -0.342 local terms energy: -132.396514 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -6.970 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: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -836.381752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.381752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.381752 (E_RNA) where: Base-Base interactions energy: -577.134 where: short stacking energy: -247.647 Base-Backbone interact. energy: -1.226 local terms energy: -258.021246 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -74.235 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: 290 Temperature: 0.950000 Total energy: -840.794758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.794758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.794758 (E_RNA) where: Base-Base interactions energy: -573.012 where: short stacking energy: -262.729 Base-Backbone interact. energy: -1.375 local terms energy: -266.407926 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -78.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -737.849372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.849372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.849372 (E_RNA) where: Base-Base interactions energy: -505.587 where: short stacking energy: -210.227 Base-Backbone interact. energy: -1.294 local terms energy: -230.968738 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -728.625130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.625130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.625130 (E_RNA) where: Base-Base interactions energy: -508.294 where: short stacking energy: -209.756 Base-Backbone interact. energy: -0.449 local terms energy: -219.881426 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -56.962 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -643.318515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.318515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.318515 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -190.805 Base-Backbone interact. energy: -1.307 local terms energy: -210.579146 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -48.723 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -665.002820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.002820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.002820 (E_RNA) where: Base-Base interactions energy: -457.978 where: short stacking energy: -177.997 Base-Backbone interact. energy: -0.175 local terms energy: -206.849845 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -470.662877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.662877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.662877 (E_RNA) where: Base-Base interactions energy: -281.969 where: short stacking energy: -119.964 Base-Backbone interact. energy: 0.480 local terms energy: -189.173350 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -22.458 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -510.522255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.522255 (E_RNA) where: Base-Base interactions energy: -343.826 where: short stacking energy: -135.896 Base-Backbone interact. energy: -1.735 local terms energy: -164.961512 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -33.278 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: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -348.507231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.507231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.507231 (E_RNA) where: Base-Base interactions energy: -179.814 where: short stacking energy: -101.451 Base-Backbone interact. energy: -0.108 local terms energy: -168.584876 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -18.777 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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -197.382824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.382824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.382824 (E_RNA) where: Base-Base interactions energy: -61.933 where: short stacking energy: -55.438 Base-Backbone interact. energy: 0.577 local terms energy: -136.027467 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: 5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -830.071536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.071536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.071536 (E_RNA) where: Base-Base interactions energy: -570.462 where: short stacking energy: -242.846 Base-Backbone interact. energy: 0.243 local terms energy: -259.853384 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -814.673261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.673261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.673261 (E_RNA) where: Base-Base interactions energy: -554.449 where: short stacking energy: -248.464 Base-Backbone interact. energy: -0.904 local terms energy: -259.320121 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -70.130 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: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -732.582406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.582406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.582406 (E_RNA) where: Base-Base interactions energy: -522.466 where: short stacking energy: -203.290 Base-Backbone interact. energy: -0.543 local terms energy: -209.573394 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -50.433 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -742.505236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.505236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.505236 (E_RNA) where: Base-Base interactions energy: -505.218 where: short stacking energy: -204.174 Base-Backbone interact. energy: -0.621 local terms energy: -236.666771 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -57.464 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: 291 Temperature: 1.100000 Total energy: -683.289520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.289520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.289520 (E_RNA) where: Base-Base interactions energy: -466.383 where: short stacking energy: -193.241 Base-Backbone interact. energy: -0.229 local terms energy: -216.676654 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -49.566 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -671.282586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.282586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.282586 (E_RNA) where: Base-Base interactions energy: -458.605 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.078 local terms energy: -212.599406 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -511.976552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.976552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.976552 (E_RNA) where: Base-Base interactions energy: -322.618 where: short stacking energy: -161.292 Base-Backbone interact. energy: 1.144 local terms energy: -190.502563 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -485.263825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.263825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.263825 (E_RNA) where: Base-Base interactions energy: -298.580 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.118 local terms energy: -186.566053 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -374.796039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.796039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.796039 (E_RNA) where: Base-Base interactions energy: -212.263 where: short stacking energy: -121.551 Base-Backbone interact. energy: 0.664 local terms energy: -163.197060 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -236.209138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.209138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.209138 (E_RNA) where: Base-Base interactions energy: -100.568 where: short stacking energy: -66.853 Base-Backbone interact. energy: -0.528 local terms energy: -135.112966 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: 6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -818.718488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.718488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.718488 (E_RNA) where: Base-Base interactions energy: -581.560 where: short stacking energy: -260.938 Base-Backbone interact. energy: -0.779 local terms energy: -236.379473 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -820.041663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.041663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.041663 (E_RNA) where: Base-Base interactions energy: -560.750 where: short stacking energy: -226.388 Base-Backbone interact. energy: -1.103 local terms energy: -258.188720 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -71.871 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -764.175459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.175459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.175459 (E_RNA) where: Base-Base interactions energy: -526.933 where: short stacking energy: -233.235 Base-Backbone interact. energy: -1.987 local terms energy: -235.255907 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -34.750 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -714.236090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.236090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.236090 (E_RNA) where: Base-Base interactions energy: -490.790 where: short stacking energy: -183.592 Base-Backbone interact. energy: -1.564 local terms energy: -221.881567 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -671.498122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.498122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.498122 (E_RNA) where: Base-Base interactions energy: -479.295 where: short stacking energy: -192.468 Base-Backbone interact. energy: -0.124 local terms energy: -192.078735 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -654.360158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.360158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.360158 (E_RNA) where: Base-Base interactions energy: -439.424 where: short stacking energy: -199.839 Base-Backbone interact. energy: 0.822 local terms energy: -215.758255 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -479.626294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.626294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.626294 (E_RNA) where: Base-Base interactions energy: -295.419 where: short stacking energy: -153.277 Base-Backbone interact. energy: 1.680 local terms energy: -185.887599 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -465.643223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.643223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.643223 (E_RNA) where: Base-Base interactions energy: -293.880 where: short stacking energy: -128.032 Base-Backbone interact. energy: -0.576 local terms energy: -171.187451 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -25.630 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: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -398.312498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.312498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.312498 (E_RNA) where: Base-Base interactions energy: -224.730 where: short stacking energy: -115.920 Base-Backbone interact. energy: -0.710 local terms energy: -172.872284 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -30.184 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: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -212.256569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.256569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.256569 (E_RNA) where: Base-Base interactions energy: -78.694 where: short stacking energy: -68.579 Base-Backbone interact. energy: 0.414 local terms energy: -133.976305 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: 6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -847.631505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.631505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.631505 (E_RNA) where: Base-Base interactions energy: -578.630 where: short stacking energy: -264.227 Base-Backbone interact. energy: 0.878 local terms energy: -269.879834 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -829.730652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.730652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.730652 (E_RNA) where: Base-Base interactions energy: -560.707 where: short stacking energy: -237.093 Base-Backbone interact. energy: -1.295 local terms energy: -267.728760 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -77.283 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -765.063079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.063079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.063079 (E_RNA) where: Base-Base interactions energy: -516.546 where: short stacking energy: -218.301 Base-Backbone interact. energy: -2.377 local terms energy: -246.140191 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -59.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -722.131126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.131126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.131126 (E_RNA) where: Base-Base interactions energy: -500.857 where: short stacking energy: -203.322 Base-Backbone interact. energy: -1.823 local terms energy: -219.450990 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -628.306297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.306297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.306297 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -160.809 Base-Backbone interact. energy: -2.731 local terms energy: -215.830886 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -43.809 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -663.688261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.688261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.688261 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -186.166 Base-Backbone interact. energy: -0.139 local terms energy: -219.151919 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -500.638763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.638763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.638763 (E_RNA) where: Base-Base interactions energy: -302.382 where: short stacking energy: -156.304 Base-Backbone interact. energy: -1.667 local terms energy: -196.589925 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -521.875297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.875297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.875297 (E_RNA) where: Base-Base interactions energy: -333.643 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.985 local terms energy: -187.247436 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -392.700452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.700452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.700452 (E_RNA) where: Base-Base interactions energy: -225.341 where: short stacking energy: -129.078 Base-Backbone interact. energy: -1.102 local terms energy: -166.257807 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -24.862 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: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -222.923153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.923153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.923153 (E_RNA) where: Base-Base interactions energy: -100.836 where: short stacking energy: -51.093 Base-Backbone interact. energy: 1.719 local terms energy: -123.806068 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: 3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -836.579677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.579677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.579677 (E_RNA) where: Base-Base interactions energy: -581.010 where: short stacking energy: -256.452 Base-Backbone interact. energy: -1.426 local terms energy: -254.143548 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -74.069 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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -814.874542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.874542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.874542 (E_RNA) where: Base-Base interactions energy: -569.461 where: short stacking energy: -246.139 Base-Backbone interact. energy: 0.516 local terms energy: -245.929121 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -68.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -757.902184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.902184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.902184 (E_RNA) where: Base-Base interactions energy: -526.271 where: short stacking energy: -213.763 Base-Backbone interact. energy: -0.002 local terms energy: -231.628975 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -57.288 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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -708.636221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.636221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.636221 (E_RNA) where: Base-Base interactions energy: -483.347 where: short stacking energy: -209.391 Base-Backbone interact. energy: -2.500 local terms energy: -222.789001 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -48.364 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -640.528390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.528390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.528390 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -186.678 Base-Backbone interact. energy: 3.855 local terms energy: -212.758306 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -640.192514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.192514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.192514 (E_RNA) where: Base-Base interactions energy: -406.408 where: short stacking energy: -184.791 Base-Backbone interact. energy: -0.679 local terms energy: -233.105950 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -52.303 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: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -531.631173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.631173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.631173 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -156.582 Base-Backbone interact. energy: 0.233 local terms energy: -192.366846 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -30.514 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -471.632540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.632540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.632540 (E_RNA) where: Base-Base interactions energy: -288.171 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.679 local terms energy: -182.782692 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -27.647 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -358.290963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.290963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.290963 (E_RNA) where: Base-Base interactions energy: -229.650 where: short stacking energy: -106.591 Base-Backbone interact. energy: -0.302 local terms energy: -128.339740 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -197.956663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.956663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.956663 (E_RNA) where: Base-Base interactions energy: -64.992 where: short stacking energy: -58.843 Base-Backbone interact. energy: 0.607 local terms energy: -133.572012 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: 3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -815.713596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.713596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.713596 (E_RNA) where: Base-Base interactions energy: -557.264 where: short stacking energy: -235.882 Base-Backbone interact. energy: -0.781 local terms energy: -257.668860 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -819.737653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.737653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.737653 (E_RNA) where: Base-Base interactions energy: -556.274 where: short stacking energy: -262.474 Base-Backbone interact. energy: 0.270 local terms energy: -263.734537 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -74.797 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: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -768.459007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.459007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.459007 (E_RNA) where: Base-Base interactions energy: -527.880 where: short stacking energy: -222.909 Base-Backbone interact. energy: -2.001 local terms energy: -238.578300 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -66.154 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: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -698.758274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.758274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.758274 (E_RNA) where: Base-Base interactions energy: -490.970 where: short stacking energy: -188.185 Base-Backbone interact. energy: -2.039 local terms energy: -205.749829 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -45.394 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -716.938956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.938956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.938956 (E_RNA) where: Base-Base interactions energy: -493.462 where: short stacking energy: -203.939 Base-Backbone interact. energy: -3.179 local terms energy: -220.298617 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -50.419 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -652.976294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.976294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.976294 (E_RNA) where: Base-Base interactions energy: -451.535 where: short stacking energy: -198.303 Base-Backbone interact. energy: -0.653 local terms energy: -200.788313 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -529.933819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.933819 (E_RNA) where: Base-Base interactions energy: -343.383 where: short stacking energy: -139.439 Base-Backbone interact. energy: -1.805 local terms energy: -184.745931 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -31.621 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: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -435.889397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.889397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.889397 (E_RNA) where: Base-Base interactions energy: -270.708 where: short stacking energy: -125.450 Base-Backbone interact. energy: 0.119 local terms energy: -165.299611 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -25.744 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -419.653386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.653386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.653386 (E_RNA) where: Base-Base interactions energy: -262.262 where: short stacking energy: -106.525 Base-Backbone interact. energy: -1.730 local terms energy: -155.661441 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -20.271 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -235.435609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.435609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.435609 (E_RNA) where: Base-Base interactions energy: -126.652 where: short stacking energy: -76.075 Base-Backbone interact. energy: -1.325 local terms energy: -107.458477 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: 6.012 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: 296 Temperature: 0.900000 Total energy: -839.497596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.497596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.497596 (E_RNA) where: Base-Base interactions energy: -573.206 where: short stacking energy: -252.854 Base-Backbone interact. energy: -0.631 local terms energy: -265.660464 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -71.287 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -803.512640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.512640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.512640 (E_RNA) where: Base-Base interactions energy: -535.408 where: short stacking energy: -230.457 Base-Backbone interact. energy: -0.475 local terms energy: -267.629638 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -72.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -778.537394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.537394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.537394 (E_RNA) where: Base-Base interactions energy: -533.242 where: short stacking energy: -219.344 Base-Backbone interact. energy: -1.838 local terms energy: -243.457103 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -669.077771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.077771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.077771 (E_RNA) where: Base-Base interactions energy: -451.038 where: short stacking energy: -202.705 Base-Backbone interact. energy: -0.999 local terms energy: -217.040435 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -54.815 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -700.117079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.117079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.117079 (E_RNA) where: Base-Base interactions energy: -493.173 where: short stacking energy: -199.786 Base-Backbone interact. energy: -1.354 local terms energy: -205.590132 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -630.569205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.569205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.569205 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -174.918 Base-Backbone interact. energy: -1.755 local terms energy: -205.887105 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -530.717391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.717391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717391 (E_RNA) where: Base-Base interactions energy: -332.218 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.711 local terms energy: -197.787754 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -33.423 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: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -509.390002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.390002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.390002 (E_RNA) where: Base-Base interactions energy: -328.537 where: short stacking energy: -137.698 Base-Backbone interact. energy: -1.005 local terms energy: -179.848230 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -460.692284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.692284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.692284 (E_RNA) where: Base-Base interactions energy: -304.226 where: short stacking energy: -149.493 Base-Backbone interact. energy: 3.296 local terms energy: -159.762783 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -31.859 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: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -275.061527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.061527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.061527 (E_RNA) where: Base-Base interactions energy: -138.972 where: short stacking energy: -97.621 Base-Backbone interact. energy: 1.332 local terms energy: -137.422387 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -13.520 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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -822.543314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.543314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.543314 (E_RNA) where: Base-Base interactions energy: -552.521 where: short stacking energy: -250.395 Base-Backbone interact. energy: -0.180 local terms energy: -269.842121 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -816.054291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.054291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.054291 (E_RNA) where: Base-Base interactions energy: -555.396 where: short stacking energy: -236.378 Base-Backbone interact. energy: -0.335 local terms energy: -260.323558 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -70.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -796.463930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.463930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.463930 (E_RNA) where: Base-Base interactions energy: -552.680 where: short stacking energy: -233.704 Base-Backbone interact. energy: -3.006 local terms energy: -240.777644 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -33.440 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: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -704.457195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.457195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.457195 (E_RNA) where: Base-Base interactions energy: -471.216 where: short stacking energy: -198.653 Base-Backbone interact. energy: -0.450 local terms energy: -232.791107 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -57.545 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -736.520665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.520665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.520665 (E_RNA) where: Base-Base interactions energy: -520.623 where: short stacking energy: -209.406 Base-Backbone interact. energy: 0.855 local terms energy: -216.752386 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -619.386150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.386150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.386150 (E_RNA) where: Base-Base interactions energy: -438.087 where: short stacking energy: -174.134 Base-Backbone interact. energy: 0.165 local terms energy: -181.463898 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -545.682883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.682883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.682883 (E_RNA) where: Base-Base interactions energy: -352.046 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.284 local terms energy: -193.352964 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -483.290736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.290736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.290736 (E_RNA) where: Base-Base interactions energy: -308.353 where: short stacking energy: -146.006 Base-Backbone interact. energy: 0.686 local terms energy: -175.623446 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -491.254296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.254296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.254296 (E_RNA) where: Base-Base interactions energy: -315.116 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.888 local terms energy: -175.250507 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -21.374 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -216.353615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.353615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.353615 (E_RNA) where: Base-Base interactions energy: -84.400 where: short stacking energy: -64.681 Base-Backbone interact. energy: -1.674 local terms energy: -130.279808 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: 12.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -830.614625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.614625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.614625 (E_RNA) where: Base-Base interactions energy: -569.617 where: short stacking energy: -250.570 Base-Backbone interact. energy: -0.033 local terms energy: -260.964668 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -39.128 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -810.403155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.403155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.403155 (E_RNA) where: Base-Base interactions energy: -552.911 where: short stacking energy: -239.847 Base-Backbone interact. energy: 0.354 local terms energy: -257.846470 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -66.551 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -783.673692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.673692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.673692 (E_RNA) where: Base-Base interactions energy: -542.963 where: short stacking energy: -235.126 Base-Backbone interact. energy: 0.110 local terms energy: -240.820949 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -61.082 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: 298 Temperature: 1.050000 Total energy: -740.907217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.907217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.907217 (E_RNA) where: Base-Base interactions energy: -500.943 where: short stacking energy: -203.051 Base-Backbone interact. energy: 0.012 local terms energy: -239.976403 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -49.969 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -734.320002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.320002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.320002 (E_RNA) where: Base-Base interactions energy: -512.325 where: short stacking energy: -192.930 Base-Backbone interact. energy: -0.690 local terms energy: -221.304960 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -51.407 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -649.021601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.021601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.021601 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -186.511 Base-Backbone interact. energy: -0.502 local terms energy: -204.177441 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -561.634310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.634310 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -160.115 Base-Backbone interact. energy: 1.171 local terms energy: -172.609106 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -476.951262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.951262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.951262 (E_RNA) where: Base-Base interactions energy: -310.300 where: short stacking energy: -122.557 Base-Backbone interact. energy: -2.594 local terms energy: -164.057009 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -474.786658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.786658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.786658 (E_RNA) where: Base-Base interactions energy: -289.607 where: short stacking energy: -144.975 Base-Backbone interact. energy: 0.236 local terms energy: -185.416526 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -29.817 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: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -223.357994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.357994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.357994 (E_RNA) where: Base-Base interactions energy: -71.563 where: short stacking energy: -66.445 Base-Backbone interact. energy: -1.940 local terms energy: -149.854805 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -829.568984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.568984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.568984 (E_RNA) where: Base-Base interactions energy: -570.896 where: short stacking energy: -241.583 Base-Backbone interact. energy: -1.477 local terms energy: -257.196525 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -36.256 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -785.214208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.214208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.214208 (E_RNA) where: Base-Base interactions energy: -548.150 where: short stacking energy: -235.200 Base-Backbone interact. energy: 0.503 local terms energy: -237.567068 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -70.458 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -764.446011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.446011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.446011 (E_RNA) where: Base-Base interactions energy: -514.288 where: short stacking energy: -230.195 Base-Backbone interact. energy: -1.329 local terms energy: -248.828794 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -732.299936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.299936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.299936 (E_RNA) where: Base-Base interactions energy: -515.679 where: short stacking energy: -210.129 Base-Backbone interact. energy: 0.120 local terms energy: -216.740872 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -29.002 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: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -696.297561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.297561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.297561 (E_RNA) where: Base-Base interactions energy: -464.243 where: short stacking energy: -196.586 Base-Backbone interact. energy: -0.398 local terms energy: -231.656541 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -51.276 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: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -629.877867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.877867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.877867 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.512 local terms energy: -207.801060 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -539.221997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.221997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221997 (E_RNA) where: Base-Base interactions energy: -355.551 where: short stacking energy: -149.153 Base-Backbone interact. energy: -1.310 local terms energy: -182.360221 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -35.460 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -499.146105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.146105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.146105 (E_RNA) where: Base-Base interactions energy: -299.399 where: short stacking energy: -138.118 Base-Backbone interact. energy: 0.303 local terms energy: -200.050872 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -34.755 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: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -434.147192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.147192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.147192 (E_RNA) where: Base-Base interactions energy: -275.892 where: short stacking energy: -138.495 Base-Backbone interact. energy: -2.022 local terms energy: -156.233658 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -207.521953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.521953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.521953 (E_RNA) where: Base-Base interactions energy: -62.605 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.892 local terms energy: -144.024669 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: 2.563 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: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -849.676322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.676322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.676322 (E_RNA) where: Base-Base interactions energy: -577.421 where: short stacking energy: -266.614 Base-Backbone interact. energy: -0.964 local terms energy: -271.291272 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -76.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -800.235370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.235370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.235370 (E_RNA) where: Base-Base interactions energy: -548.438 where: short stacking energy: -223.795 Base-Backbone interact. energy: -0.553 local terms energy: -251.244988 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -759.784705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.784705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.784705 (E_RNA) where: Base-Base interactions energy: -536.337 where: short stacking energy: -222.291 Base-Backbone interact. energy: -1.407 local terms energy: -222.040168 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -57.798 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: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -759.173178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.173178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.173178 (E_RNA) where: Base-Base interactions energy: -522.015 where: short stacking energy: -215.969 Base-Backbone interact. energy: -1.045 local terms energy: -236.113221 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -699.517252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.517252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.517252 (E_RNA) where: Base-Base interactions energy: -485.519 where: short stacking energy: -210.635 Base-Backbone interact. energy: -0.177 local terms energy: -213.821402 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -55.969 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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -631.247513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.247513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.247513 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -172.518 Base-Backbone interact. energy: 0.834 local terms energy: -212.235681 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -567.926787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.926787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926787 (E_RNA) where: Base-Base interactions energy: -384.607 where: short stacking energy: -156.745 Base-Backbone interact. energy: -1.232 local terms energy: -182.088095 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -39.203 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: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -441.315194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.315194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.315194 (E_RNA) where: Base-Base interactions energy: -266.586 where: short stacking energy: -125.261 Base-Backbone interact. energy: 0.157 local terms energy: -174.886344 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -419.190932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.190932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.190932 (E_RNA) where: Base-Base interactions energy: -251.606 where: short stacking energy: -130.291 Base-Backbone interact. energy: -0.439 local terms energy: -167.146377 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -205.453248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.453248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.453248 (E_RNA) where: Base-Base interactions energy: -62.098 where: short stacking energy: -59.087 Base-Backbone interact. energy: 1.993 local terms energy: -145.347948 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: 1.175 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -840.566032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.566032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.566032 (E_RNA) where: Base-Base interactions energy: -587.608 where: short stacking energy: -252.271 Base-Backbone interact. energy: -3.025 local terms energy: -249.933646 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -816.595574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.595574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.595574 (E_RNA) where: Base-Base interactions energy: -567.026 where: short stacking energy: -229.462 Base-Backbone interact. energy: -0.638 local terms energy: -248.931474 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -764.947185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.947185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.947185 (E_RNA) where: Base-Base interactions energy: -541.428 where: short stacking energy: -224.441 Base-Backbone interact. energy: 2.216 local terms energy: -225.735645 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -744.139299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.139299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.139299 (E_RNA) where: Base-Base interactions energy: -510.277 where: short stacking energy: -222.928 Base-Backbone interact. energy: -2.289 local terms energy: -231.572437 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -63.362 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: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -683.679363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.679363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.679363 (E_RNA) where: Base-Base interactions energy: -479.188 where: short stacking energy: -218.329 Base-Backbone interact. energy: -0.136 local terms energy: -204.355220 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -644.992594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.992594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.992594 (E_RNA) where: Base-Base interactions energy: -451.922 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.864 local terms energy: -192.206330 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -38.235 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -584.043537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.043537 (E_RNA) where: Base-Base interactions energy: -380.475 where: short stacking energy: -158.703 Base-Backbone interact. energy: 2.586 local terms energy: -206.154739 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -45.653 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: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -453.514303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.514303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.514303 (E_RNA) where: Base-Base interactions energy: -280.075 where: short stacking energy: -132.407 Base-Backbone interact. energy: -2.180 local terms energy: -171.259169 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -421.266847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.266847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.266847 (E_RNA) where: Base-Base interactions energy: -262.193 where: short stacking energy: -136.428 Base-Backbone interact. energy: 1.372 local terms energy: -160.446018 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -24.184 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -216.500608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.500608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.500608 (E_RNA) where: Base-Base interactions energy: -71.855 where: short stacking energy: -67.942 Base-Backbone interact. energy: 1.011 local terms energy: -145.656864 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: 2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -838.371411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.371411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.371411 (E_RNA) where: Base-Base interactions energy: -572.450 where: short stacking energy: -242.730 Base-Backbone interact. energy: -1.424 local terms energy: -264.497616 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -828.937126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.937126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.937126 (E_RNA) where: Base-Base interactions energy: -563.959 where: short stacking energy: -248.932 Base-Backbone interact. energy: 1.822 local terms energy: -266.800101 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -761.602825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.602825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.602825 (E_RNA) where: Base-Base interactions energy: -522.321 where: short stacking energy: -209.746 Base-Backbone interact. energy: -3.568 local terms energy: -235.714121 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -751.544101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.544101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.544101 (E_RNA) where: Base-Base interactions energy: -521.051 where: short stacking energy: -207.004 Base-Backbone interact. energy: 1.147 local terms energy: -231.640295 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -701.055758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.055758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.055758 (E_RNA) where: Base-Base interactions energy: -469.138 where: short stacking energy: -215.354 Base-Backbone interact. energy: -0.406 local terms energy: -231.511363 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -32.076 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -608.342467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.342467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.342467 (E_RNA) where: Base-Base interactions energy: -401.304 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.675 local terms energy: -206.364072 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -557.750818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.750818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.750818 (E_RNA) where: Base-Base interactions energy: -376.872 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.145 local terms energy: -180.734191 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -478.888173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.888173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.888173 (E_RNA) where: Base-Base interactions energy: -314.752 where: short stacking energy: -140.578 Base-Backbone interact. energy: -1.313 local terms energy: -162.823620 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -34.315 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: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -437.627361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.627361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.627361 (E_RNA) where: Base-Base interactions energy: -280.429 where: short stacking energy: -125.768 Base-Backbone interact. energy: -1.154 local terms energy: -156.044169 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -19.564 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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -209.164581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.164581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.164581 (E_RNA) where: Base-Base interactions energy: -85.937 where: short stacking energy: -79.529 Base-Backbone interact. energy: -0.617 local terms energy: -122.611100 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: 9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -841.664955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.664955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.664955 (E_RNA) where: Base-Base interactions energy: -592.261 where: short stacking energy: -239.039 Base-Backbone interact. energy: -0.676 local terms energy: -248.728196 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -76.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -797.137140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.137140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.137140 (E_RNA) where: Base-Base interactions energy: -549.401 where: short stacking energy: -229.414 Base-Backbone interact. energy: -0.374 local terms energy: -247.361944 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -68.055 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -749.792051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.792051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.792051 (E_RNA) where: Base-Base interactions energy: -501.648 where: short stacking energy: -206.550 Base-Backbone interact. energy: -1.615 local terms energy: -246.528150 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -744.610552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.610552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.610552 (E_RNA) where: Base-Base interactions energy: -528.653 where: short stacking energy: -214.665 Base-Backbone interact. energy: -1.429 local terms energy: -214.528852 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -49.798 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -713.885068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.885068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.885068 (E_RNA) where: Base-Base interactions energy: -494.555 where: short stacking energy: -211.276 Base-Backbone interact. energy: -0.756 local terms energy: -218.573664 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -55.873 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: 303 Temperature: 1.150000 Total energy: -630.054486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.054486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.054486 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -192.651 Base-Backbone interact. energy: -1.178 local terms energy: -217.187122 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -538.730107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.730107 (E_RNA) where: Base-Base interactions energy: -334.871 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.934 local terms energy: -202.924622 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -33.695 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -494.406428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.406428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.406428 (E_RNA) where: Base-Base interactions energy: -324.986 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.430 local terms energy: -168.991080 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -409.853718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.853718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.853718 (E_RNA) where: Base-Base interactions energy: -245.286 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.916 local terms energy: -163.650764 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -208.255734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.255734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.255734 (E_RNA) where: Base-Base interactions energy: -62.325 where: short stacking energy: -61.646 Base-Backbone interact. energy: -0.314 local terms energy: -145.616336 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: 0.886 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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -830.408529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.408529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.408529 (E_RNA) where: Base-Base interactions energy: -563.926 where: short stacking energy: -256.500 Base-Backbone interact. energy: 1.204 local terms energy: -267.687211 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -71.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -819.418205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.418205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.418205 (E_RNA) where: Base-Base interactions energy: -559.987 where: short stacking energy: -231.422 Base-Backbone interact. energy: -1.048 local terms energy: -258.382641 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -761.362550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.362550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.362550 (E_RNA) where: Base-Base interactions energy: -536.239 where: short stacking energy: -222.218 Base-Backbone interact. energy: 2.999 local terms energy: -228.122991 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -51.797 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -735.581067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.581067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.581067 (E_RNA) where: Base-Base interactions energy: -500.320 where: short stacking energy: -197.492 Base-Backbone interact. energy: -2.869 local terms energy: -232.392759 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -58.129 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: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -708.653655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.653655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.653655 (E_RNA) where: Base-Base interactions energy: -475.354 where: short stacking energy: -199.239 Base-Backbone interact. energy: -1.241 local terms energy: -232.058866 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -53.815 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -588.725683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.725683 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.741 local terms energy: -201.352126 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -539.963013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.963013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.963013 (E_RNA) where: Base-Base interactions energy: -359.658 where: short stacking energy: -149.456 Base-Backbone interact. energy: 2.420 local terms energy: -182.724688 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -26.552 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -491.876055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.876055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.876055 (E_RNA) where: Base-Base interactions energy: -322.546 where: short stacking energy: -141.435 Base-Backbone interact. energy: 0.981 local terms energy: -170.310745 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -416.737677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.737677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.737677 (E_RNA) where: Base-Base interactions energy: -245.187 where: short stacking energy: -119.456 Base-Backbone interact. energy: 0.573 local terms energy: -172.123340 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -22.291 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -222.949307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.949307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.949307 (E_RNA) where: Base-Base interactions energy: -69.779 where: short stacking energy: -62.321 Base-Backbone interact. energy: -0.564 local terms energy: -152.607075 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -824.800210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.800210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.800210 (E_RNA) where: Base-Base interactions energy: -558.835 where: short stacking energy: -255.852 Base-Backbone interact. energy: 0.121 local terms energy: -266.086547 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -73.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -820.906620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.906620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.906620 (E_RNA) where: Base-Base interactions energy: -572.221 where: short stacking energy: -248.787 Base-Backbone interact. energy: -0.861 local terms energy: -247.824898 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -76.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -734.186784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.186784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.186784 (E_RNA) where: Base-Base interactions energy: -490.586 where: short stacking energy: -212.362 Base-Backbone interact. energy: 0.695 local terms energy: -244.296171 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -38.132 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -721.166499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.166499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.166499 (E_RNA) where: Base-Base interactions energy: -489.266 where: short stacking energy: -217.755 Base-Backbone interact. energy: 1.353 local terms energy: -233.253595 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -35.595 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: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -719.169283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.169283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.169283 (E_RNA) where: Base-Base interactions energy: -506.650 where: short stacking energy: -218.127 Base-Backbone interact. energy: -1.374 local terms energy: -211.144853 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -569.336198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.336198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.336198 (E_RNA) where: Base-Base interactions energy: -347.933 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.221 local terms energy: -221.181411 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -573.184464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184464 (E_RNA) where: Base-Base interactions energy: -369.901 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.997 local terms energy: -202.285917 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -33.566 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -448.425401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.425401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.425401 (E_RNA) where: Base-Base interactions energy: -275.361 where: short stacking energy: -140.314 Base-Backbone interact. energy: -1.845 local terms energy: -171.219543 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -424.520939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.520939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.520939 (E_RNA) where: Base-Base interactions energy: -254.348 where: short stacking energy: -121.333 Base-Backbone interact. energy: -1.572 local terms energy: -168.601054 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -29.100 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -200.094002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.094002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.094002 (E_RNA) where: Base-Base interactions energy: -69.617 where: short stacking energy: -68.290 Base-Backbone interact. energy: 0.712 local terms energy: -131.189062 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: 11.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -823.927550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.927550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.927550 (E_RNA) where: Base-Base interactions energy: -556.506 where: short stacking energy: -248.147 Base-Backbone interact. energy: -0.541 local terms energy: -266.879958 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -76.495 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -812.810953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.810953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.810953 (E_RNA) where: Base-Base interactions energy: -557.966 where: short stacking energy: -239.691 Base-Backbone interact. energy: -2.216 local terms energy: -252.628836 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -742.637273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.637273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.637273 (E_RNA) where: Base-Base interactions energy: -512.843 where: short stacking energy: -214.434 Base-Backbone interact. energy: -1.141 local terms energy: -228.652975 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -726.746847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.746847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.746847 (E_RNA) where: Base-Base interactions energy: -479.041 where: short stacking energy: -222.542 Base-Backbone interact. energy: -0.367 local terms energy: -247.338533 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -733.158575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.158575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.158575 (E_RNA) where: Base-Base interactions energy: -493.158 where: short stacking energy: -212.676 Base-Backbone interact. energy: -2.481 local terms energy: -237.518943 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -43.286 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: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -564.465131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465131 (E_RNA) where: Base-Base interactions energy: -371.159 where: short stacking energy: -180.464 Base-Backbone interact. energy: 0.042 local terms energy: -193.347705 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -554.479495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.479495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.479495 (E_RNA) where: Base-Base interactions energy: -359.132 where: short stacking energy: -151.826 Base-Backbone interact. energy: 0.745 local terms energy: -196.092149 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -430.439429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.439429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.439429 (E_RNA) where: Base-Base interactions energy: -275.029 where: short stacking energy: -123.425 Base-Backbone interact. energy: -0.156 local terms energy: -155.254402 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -420.344756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.344756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.344756 (E_RNA) where: Base-Base interactions energy: -247.386 where: short stacking energy: -132.626 Base-Backbone interact. energy: -0.803 local terms energy: -172.154898 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -35.184 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -221.686860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.686860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.686860 (E_RNA) where: Base-Base interactions energy: -85.278 where: short stacking energy: -51.495 Base-Backbone interact. energy: -0.749 local terms energy: -135.659878 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -841.387852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.387852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.387852 (E_RNA) where: Base-Base interactions energy: -580.542 where: short stacking energy: -249.015 Base-Backbone interact. energy: -0.690 local terms energy: -260.156422 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -836.077739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.077739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.077739 (E_RNA) where: Base-Base interactions energy: -575.252 where: short stacking energy: -242.325 Base-Backbone interact. energy: 1.791 local terms energy: -262.616692 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -739.078441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.078441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.078441 (E_RNA) where: Base-Base interactions energy: -510.569 where: short stacking energy: -207.144 Base-Backbone interact. energy: 1.217 local terms energy: -229.726092 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -60.299 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -763.835767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.835767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.835767 (E_RNA) where: Base-Base interactions energy: -519.712 where: short stacking energy: -222.601 Base-Backbone interact. energy: -1.413 local terms energy: -242.710350 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -714.899925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.899925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.899925 (E_RNA) where: Base-Base interactions energy: -481.066 where: short stacking energy: -209.738 Base-Backbone interact. energy: -1.754 local terms energy: -232.079690 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -563.149825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.149825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149825 (E_RNA) where: Base-Base interactions energy: -357.758 where: short stacking energy: -159.107 Base-Backbone interact. energy: 1.723 local terms energy: -207.114695 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -36.564 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -590.488213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488213 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -180.856 Base-Backbone interact. energy: -0.637 local terms energy: -195.476852 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -464.826787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.826787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.826787 (E_RNA) where: Base-Base interactions energy: -269.423 where: short stacking energy: -124.539 Base-Backbone interact. energy: -2.118 local terms energy: -193.286176 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -464.759756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.759756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.759756 (E_RNA) where: Base-Base interactions energy: -285.651 where: short stacking energy: -138.949 Base-Backbone interact. energy: -1.207 local terms energy: -177.901992 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -234.185286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.185286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.185286 (E_RNA) where: Base-Base interactions energy: -82.173 where: short stacking energy: -72.633 Base-Backbone interact. energy: 0.165 local terms energy: -152.177400 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -2.518 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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -848.313332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.313332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.313332 (E_RNA) where: Base-Base interactions energy: -592.661 where: short stacking energy: -245.637 Base-Backbone interact. energy: -1.573 local terms energy: -254.079877 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -72.478 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -818.436776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.436776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.436776 (E_RNA) where: Base-Base interactions energy: -558.901 where: short stacking energy: -239.840 Base-Backbone interact. energy: -0.814 local terms energy: -258.721541 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -65.962 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: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -770.665438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.665438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.665438 (E_RNA) where: Base-Base interactions energy: -536.579 where: short stacking energy: -209.711 Base-Backbone interact. energy: 0.269 local terms energy: -234.356040 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -58.753 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -735.691104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.691104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.691104 (E_RNA) where: Base-Base interactions energy: -517.195 where: short stacking energy: -207.457 Base-Backbone interact. energy: -1.136 local terms energy: -217.359770 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -728.548124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.548124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.548124 (E_RNA) where: Base-Base interactions energy: -490.677 where: short stacking energy: -202.209 Base-Backbone interact. energy: -2.007 local terms energy: -235.863515 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -610.515976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.515976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.515976 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -195.355 Base-Backbone interact. energy: -1.946 local terms energy: -209.489246 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -50.319 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -606.907595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.907595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.907595 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -181.087 Base-Backbone interact. energy: -0.606 local terms energy: -204.871076 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -42.148 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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -455.086236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.086236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.086236 (E_RNA) where: Base-Base interactions energy: -279.620 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.460 local terms energy: -175.006283 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -437.789794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.789794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.789794 (E_RNA) where: Base-Base interactions energy: -281.983 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.753 local terms energy: -155.053864 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -23.443 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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -229.853582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.853582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.853582 (E_RNA) where: Base-Base interactions energy: -102.786 where: short stacking energy: -66.218 Base-Backbone interact. energy: -0.492 local terms energy: -126.575139 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: 7.724 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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -836.838228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.838228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.838228 (E_RNA) where: Base-Base interactions energy: -572.539 where: short stacking energy: -248.846 Base-Backbone interact. energy: -1.262 local terms energy: -263.037125 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -76.317 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: 309 Temperature: 0.950000 Total energy: -832.761873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.761873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.761873 (E_RNA) where: Base-Base interactions energy: -557.519 where: short stacking energy: -254.804 Base-Backbone interact. energy: -1.681 local terms energy: -273.561521 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -77.369 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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -775.256416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.256416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.256416 (E_RNA) where: Base-Base interactions energy: -532.581 where: short stacking energy: -230.566 Base-Backbone interact. energy: -1.334 local terms energy: -241.340981 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -66.056 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -755.890092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.890092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.890092 (E_RNA) where: Base-Base interactions energy: -524.442 where: short stacking energy: -218.934 Base-Backbone interact. energy: -1.199 local terms energy: -230.249485 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -711.230360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.230360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.230360 (E_RNA) where: Base-Base interactions energy: -489.897 where: short stacking energy: -206.971 Base-Backbone interact. energy: -0.822 local terms energy: -220.510992 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -52.410 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -614.657953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.657953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.657953 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -179.193 Base-Backbone interact. energy: -0.671 local terms energy: -198.709262 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.605 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -559.877048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.877048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.877048 (E_RNA) where: Base-Base interactions energy: -355.898 where: short stacking energy: -164.482 Base-Backbone interact. energy: 0.173 local terms energy: -204.152784 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -42.619 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: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -484.268703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.268703 (E_RNA) where: Base-Base interactions energy: -288.675 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.877 local terms energy: -194.716745 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -37.152 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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -435.920408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.920408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.920408 (E_RNA) where: Base-Base interactions energy: -259.928 where: short stacking energy: -137.121 Base-Backbone interact. energy: -0.508 local terms energy: -175.484873 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -216.208059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.208059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.208059 (E_RNA) where: Base-Base interactions energy: -74.061 where: short stacking energy: -67.829 Base-Backbone interact. energy: 0.169 local terms energy: -142.316698 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -5.252 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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -837.042175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.042175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.042175 (E_RNA) where: Base-Base interactions energy: -562.453 where: short stacking energy: -257.044 Base-Backbone interact. energy: -1.769 local terms energy: -272.819935 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -77.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -838.610320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.610320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.610320 (E_RNA) where: Base-Base interactions energy: -572.818 where: short stacking energy: -250.464 Base-Backbone interact. energy: -0.933 local terms energy: -264.859108 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -76.352 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: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -782.189075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.189075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.189075 (E_RNA) where: Base-Base interactions energy: -545.770 where: short stacking energy: -224.481 Base-Backbone interact. energy: -1.073 local terms energy: -235.346708 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -725.156858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.156858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.156858 (E_RNA) where: Base-Base interactions energy: -475.291 where: short stacking energy: -202.415 Base-Backbone interact. energy: -0.614 local terms energy: -249.252462 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -58.264 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -706.174178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.174178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.174178 (E_RNA) where: Base-Base interactions energy: -479.851 where: short stacking energy: -207.312 Base-Backbone interact. energy: 0.841 local terms energy: -227.163838 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -660.089146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.089146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.089146 (E_RNA) where: Base-Base interactions energy: -442.804 where: short stacking energy: -185.960 Base-Backbone interact. energy: -2.491 local terms energy: -214.793641 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -59.830 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -472.378847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.378847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.378847 (E_RNA) where: Base-Base interactions energy: -268.466 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.134 local terms energy: -203.778315 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -495.884190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.884190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.884190 (E_RNA) where: Base-Base interactions energy: -325.782 where: short stacking energy: -148.292 Base-Backbone interact. energy: 5.312 local terms energy: -175.413810 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -436.046082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.046082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.046082 (E_RNA) where: Base-Base interactions energy: -266.299 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.256 local terms energy: -169.491763 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -212.123609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.123609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.123609 (E_RNA) where: Base-Base interactions energy: -83.466 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.660 local terms energy: -127.997760 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: 2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -832.973955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.973955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.973955 (E_RNA) where: Base-Base interactions energy: -562.188 where: short stacking energy: -245.842 Base-Backbone interact. energy: -0.602 local terms energy: -270.184311 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -72.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -825.229819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.229819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.229819 (E_RNA) where: Base-Base interactions energy: -559.446 where: short stacking energy: -247.997 Base-Backbone interact. energy: -0.966 local terms energy: -264.818072 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -71.142 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -783.551528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.551528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.551528 (E_RNA) where: Base-Base interactions energy: -543.266 where: short stacking energy: -233.701 Base-Backbone interact. energy: 0.365 local terms energy: -240.651364 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -714.781140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.781140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.781140 (E_RNA) where: Base-Base interactions energy: -483.589 where: short stacking energy: -199.415 Base-Backbone interact. energy: -1.256 local terms energy: -229.936148 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -692.781582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.781582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.781582 (E_RNA) where: Base-Base interactions energy: -476.535 where: short stacking energy: -200.369 Base-Backbone interact. energy: -2.069 local terms energy: -214.178443 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -643.669176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.669176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.669176 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -183.909 Base-Backbone interact. energy: -0.934 local terms energy: -199.255557 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -498.263831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.263831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.263831 (E_RNA) where: Base-Base interactions energy: -317.070 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.205 local terms energy: -180.988774 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -32.889 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -493.104672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.104672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.104672 (E_RNA) where: Base-Base interactions energy: -296.368 where: short stacking energy: -135.444 Base-Backbone interact. energy: -1.025 local terms energy: -195.711004 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -430.304636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.304636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.304636 (E_RNA) where: Base-Base interactions energy: -262.985 where: short stacking energy: -117.985 Base-Backbone interact. energy: -0.864 local terms energy: -166.456587 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -208.911277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.911277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.911277 (E_RNA) where: Base-Base interactions energy: -79.795 where: short stacking energy: -69.340 Base-Backbone interact. energy: -1.415 local terms energy: -127.701688 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -832.352342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.352342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.352342 (E_RNA) where: Base-Base interactions energy: -564.583 where: short stacking energy: -245.689 Base-Backbone interact. energy: -1.886 local terms energy: -265.883551 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -77.177 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: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -831.575932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.575932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.575932 (E_RNA) where: Base-Base interactions energy: -576.783 where: short stacking energy: -246.838 Base-Backbone interact. energy: -1.267 local terms energy: -253.525444 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -772.903017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.903017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.903017 (E_RNA) where: Base-Base interactions energy: -532.280 where: short stacking energy: -227.868 Base-Backbone interact. energy: -0.467 local terms energy: -240.155933 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -726.738899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.738899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.738899 (E_RNA) where: Base-Base interactions energy: -495.380 where: short stacking energy: -209.991 Base-Backbone interact. energy: 0.508 local terms energy: -231.866635 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -54.285 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: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -668.277642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.277642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.277642 (E_RNA) where: Base-Base interactions energy: -448.827 where: short stacking energy: -200.816 Base-Backbone interact. energy: -0.832 local terms energy: -218.618021 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -638.955681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.955681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.955681 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -178.117 Base-Backbone interact. energy: -0.306 local terms energy: -210.138291 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -46.304 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: 312 Temperature: 1.200000 Total energy: -565.598438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.598438 (E_RNA) where: Base-Base interactions energy: -363.945 where: short stacking energy: -162.220 Base-Backbone interact. energy: -1.553 local terms energy: -200.100325 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -40.327 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: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -473.858481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.858481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.858481 (E_RNA) where: Base-Base interactions energy: -294.360 where: short stacking energy: -145.708 Base-Backbone interact. energy: -0.695 local terms energy: -178.803169 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -27.914 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -446.873636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.873636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.873636 (E_RNA) where: Base-Base interactions energy: -275.522 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.618 local terms energy: -170.733796 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -22.389 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -196.673039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.673039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.673039 (E_RNA) where: Base-Base interactions energy: -70.211 where: short stacking energy: -61.936 Base-Backbone interact. energy: 2.931 local terms energy: -129.393442 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: 17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -818.963693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.963693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.963693 (E_RNA) where: Base-Base interactions energy: -568.705 where: short stacking energy: -240.430 Base-Backbone interact. energy: -3.532 local terms energy: -246.726960 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -831.932937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.932937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.932937 (E_RNA) where: Base-Base interactions energy: -565.230 where: short stacking energy: -237.192 Base-Backbone interact. energy: -1.458 local terms energy: -265.244996 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -75.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -777.417284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.417284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.417284 (E_RNA) where: Base-Base interactions energy: -533.379 where: short stacking energy: -235.076 Base-Backbone interact. energy: -0.126 local terms energy: -243.912706 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -64.955 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -704.352726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.352726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.352726 (E_RNA) where: Base-Base interactions energy: -474.266 where: short stacking energy: -220.315 Base-Backbone interact. energy: 1.083 local terms energy: -231.170085 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -693.510611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.510611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.510611 (E_RNA) where: Base-Base interactions energy: -478.633 where: short stacking energy: -207.611 Base-Backbone interact. energy: -1.159 local terms energy: -213.719000 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -633.498124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.498124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.498124 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -198.049 Base-Backbone interact. energy: -0.970 local terms energy: -209.254396 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -52.250 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -550.857422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.857422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.857422 (E_RNA) where: Base-Base interactions energy: -368.977 where: short stacking energy: -183.154 Base-Backbone interact. energy: -0.745 local terms energy: -181.135139 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -398.687463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.687463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.687463 (E_RNA) where: Base-Base interactions energy: -233.540 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.590 local terms energy: -164.557615 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -444.906353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.906353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.906353 (E_RNA) where: Base-Base interactions energy: -270.079 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.915 local terms energy: -173.912469 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -30.111 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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -213.945902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.945902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.945902 (E_RNA) where: Base-Base interactions energy: -77.438 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.840 local terms energy: -135.668151 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -831.448224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.448224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.448224 (E_RNA) where: Base-Base interactions energy: -568.196 where: short stacking energy: -256.417 Base-Backbone interact. energy: -1.745 local terms energy: -261.507236 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -76.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -822.641036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.641036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.641036 (E_RNA) where: Base-Base interactions energy: -559.458 where: short stacking energy: -245.499 Base-Backbone interact. energy: -0.462 local terms energy: -262.721748 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -71.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -777.955783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.955783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.955783 (E_RNA) where: Base-Base interactions energy: -538.449 where: short stacking energy: -236.279 Base-Backbone interact. energy: -0.705 local terms energy: -238.802315 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -703.319807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.319807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.319807 (E_RNA) where: Base-Base interactions energy: -481.871 where: short stacking energy: -206.622 Base-Backbone interact. energy: 1.306 local terms energy: -222.754754 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -710.401205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.401205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.401205 (E_RNA) where: Base-Base interactions energy: -496.659 where: short stacking energy: -199.318 Base-Backbone interact. energy: 0.512 local terms energy: -214.254364 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -622.926070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.926070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.926070 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -167.985 Base-Backbone interact. energy: 2.503 local terms energy: -198.095335 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -547.240833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.240833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.240833 (E_RNA) where: Base-Base interactions energy: -342.532 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.706 local terms energy: -204.003455 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -424.392874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.392874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.392874 (E_RNA) where: Base-Base interactions energy: -259.726 where: short stacking energy: -113.594 Base-Backbone interact. energy: -0.063 local terms energy: -164.604128 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -13.265 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -414.610116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.610116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.610116 (E_RNA) where: Base-Base interactions energy: -247.895 where: short stacking energy: -123.731 Base-Backbone interact. energy: -1.089 local terms energy: -165.625617 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -218.781884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.781884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.781884 (E_RNA) where: Base-Base interactions energy: -71.265 where: short stacking energy: -63.594 Base-Backbone interact. energy: -0.961 local terms energy: -146.556059 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: 0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -834.527565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.527565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.527565 (E_RNA) where: Base-Base interactions energy: -567.586 where: short stacking energy: -247.791 Base-Backbone interact. energy: -1.785 local terms energy: -265.156231 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -817.764623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.764623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.764623 (E_RNA) where: Base-Base interactions energy: -563.650 where: short stacking energy: -235.693 Base-Backbone interact. energy: -0.526 local terms energy: -253.588047 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -67.853 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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -766.764643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.764643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.764643 (E_RNA) where: Base-Base interactions energy: -522.841 where: short stacking energy: -224.442 Base-Backbone interact. energy: -2.635 local terms energy: -241.289240 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -66.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -718.156424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.156424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.156424 (E_RNA) where: Base-Base interactions energy: -492.225 where: short stacking energy: -194.816 Base-Backbone interact. energy: 2.259 local terms energy: -228.190451 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -686.143279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.143279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.143279 (E_RNA) where: Base-Base interactions energy: -474.482 where: short stacking energy: -208.731 Base-Backbone interact. energy: 0.119 local terms energy: -211.779588 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -660.149492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.149492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.149492 (E_RNA) where: Base-Base interactions energy: -471.718 where: short stacking energy: -187.588 Base-Backbone interact. energy: 0.429 local terms energy: -188.861352 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -524.760655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.760655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.760655 (E_RNA) where: Base-Base interactions energy: -348.832 where: short stacking energy: -165.858 Base-Backbone interact. energy: 0.140 local terms energy: -176.068785 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -461.503134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.503134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.503134 (E_RNA) where: Base-Base interactions energy: -286.789 where: short stacking energy: -147.517 Base-Backbone interact. energy: 0.217 local terms energy: -174.931758 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -414.622148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.622148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.622148 (E_RNA) where: Base-Base interactions energy: -244.963 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.450 local terms energy: -169.209914 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -22.339 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -217.959322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.959322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.959322 (E_RNA) where: Base-Base interactions energy: -86.961 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.411 local terms energy: -130.586951 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -4.972 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -823.266581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.266581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.266581 (E_RNA) where: Base-Base interactions energy: -571.385 where: short stacking energy: -251.009 Base-Backbone interact. energy: -0.915 local terms energy: -250.966893 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -69.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -801.462777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.462777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.462777 (E_RNA) where: Base-Base interactions energy: -564.820 where: short stacking energy: -239.574 Base-Backbone interact. energy: 2.396 local terms energy: -239.037914 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -64.489 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -749.381647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.381647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.381647 (E_RNA) where: Base-Base interactions energy: -509.625 where: short stacking energy: -241.464 Base-Backbone interact. energy: -0.858 local terms energy: -238.898700 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -734.327979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.327979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.327979 (E_RNA) where: Base-Base interactions energy: -502.472 where: short stacking energy: -201.840 Base-Backbone interact. energy: -1.071 local terms energy: -230.785429 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -688.694987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.694987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.694987 (E_RNA) where: Base-Base interactions energy: -480.851 where: short stacking energy: -215.248 Base-Backbone interact. energy: 1.532 local terms energy: -209.375497 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -635.065493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.065493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.065493 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -187.524 Base-Backbone interact. energy: -1.150 local terms energy: -192.149415 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -554.758030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.758030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758030 (E_RNA) where: Base-Base interactions energy: -349.244 where: short stacking energy: -160.801 Base-Backbone interact. energy: -1.708 local terms energy: -203.805984 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -38.224 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -435.167877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.167877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.167877 (E_RNA) where: Base-Base interactions energy: -267.607 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.756 local terms energy: -166.805310 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -28.561 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -406.185043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.185043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.185043 (E_RNA) where: Base-Base interactions energy: -235.725 where: short stacking energy: -114.706 Base-Backbone interact. energy: 0.346 local terms energy: -170.805893 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -207.400010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.400010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.400010 (E_RNA) where: Base-Base interactions energy: -76.337 where: short stacking energy: -67.419 Base-Backbone interact. energy: 0.360 local terms energy: -131.422713 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -831.833717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.833717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.833717 (E_RNA) where: Base-Base interactions energy: -566.393 where: short stacking energy: -239.919 Base-Backbone interact. energy: -1.908 local terms energy: -263.533335 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -68.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -765.331377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.331377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.331377 (E_RNA) where: Base-Base interactions energy: -515.320 where: short stacking energy: -219.075 Base-Backbone interact. energy: -0.505 local terms energy: -249.506177 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -60.585 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -792.785549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.785549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.785549 (E_RNA) where: Base-Base interactions energy: -529.652 where: short stacking energy: -213.134 Base-Backbone interact. energy: -0.503 local terms energy: -262.630050 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -64.760 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: 317 Temperature: 1.050000 Total energy: -764.617991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.617991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.617991 (E_RNA) where: Base-Base interactions energy: -512.719 where: short stacking energy: -219.413 Base-Backbone interact. energy: 0.276 local terms energy: -252.175347 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -39.417 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: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -701.269584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.269584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.269584 (E_RNA) where: Base-Base interactions energy: -474.078 where: short stacking energy: -210.225 Base-Backbone interact. energy: 0.131 local terms energy: -227.323037 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -56.583 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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -682.810866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.810866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.810866 (E_RNA) where: Base-Base interactions energy: -481.980 where: short stacking energy: -182.439 Base-Backbone interact. energy: -1.539 local terms energy: -199.292545 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -46.874 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -553.006756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.006756 (E_RNA) where: Base-Base interactions energy: -346.195 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.662 local terms energy: -206.150096 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -455.103629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.103629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.103629 (E_RNA) where: Base-Base interactions energy: -280.545 where: short stacking energy: -132.854 Base-Backbone interact. energy: 0.534 local terms energy: -175.093085 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -25.315 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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -397.965751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.965751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.965751 (E_RNA) where: Base-Base interactions energy: -242.887 where: short stacking energy: -119.681 Base-Backbone interact. energy: -1.895 local terms energy: -153.183550 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -208.678312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.678312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.678312 (E_RNA) where: Base-Base interactions energy: -64.367 where: short stacking energy: -58.370 Base-Backbone interact. energy: -0.653 local terms energy: -143.658573 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: 9.520 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -854.080627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.080627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.080627 (E_RNA) where: Base-Base interactions energy: -580.773 where: short stacking energy: -266.151 Base-Backbone interact. energy: -1.069 local terms energy: -272.238628 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -79.252 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -791.038537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.038537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.038537 (E_RNA) where: Base-Base interactions energy: -537.751 where: short stacking energy: -230.868 Base-Backbone interact. energy: -3.808 local terms energy: -249.478869 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -67.119 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -798.729261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.729261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.729261 (E_RNA) where: Base-Base interactions energy: -551.027 where: short stacking energy: -227.443 Base-Backbone interact. energy: -0.702 local terms energy: -247.000329 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -762.507370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.507370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.507370 (E_RNA) where: Base-Base interactions energy: -513.435 where: short stacking energy: -229.566 Base-Backbone interact. energy: -1.964 local terms energy: -247.108346 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -61.723 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: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -682.984539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.984539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.984539 (E_RNA) where: Base-Base interactions energy: -457.343 where: short stacking energy: -197.458 Base-Backbone interact. energy: -1.064 local terms energy: -224.577071 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -693.939572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.939572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.939572 (E_RNA) where: Base-Base interactions energy: -465.283 where: short stacking energy: -183.282 Base-Backbone interact. energy: -1.099 local terms energy: -227.557722 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -49.942 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -539.447649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.447649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.447649 (E_RNA) where: Base-Base interactions energy: -357.432 where: short stacking energy: -173.003 Base-Backbone interact. energy: -1.165 local terms energy: -180.850657 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -462.503585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.503585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.503585 (E_RNA) where: Base-Base interactions energy: -288.241 where: short stacking energy: -132.137 Base-Backbone interact. energy: 1.278 local terms energy: -175.540574 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -410.490142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.490142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.490142 (E_RNA) where: Base-Base interactions energy: -249.031 where: short stacking energy: -120.417 Base-Backbone interact. energy: 0.134 local terms energy: -161.592808 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -231.083588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.083588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.083588 (E_RNA) where: Base-Base interactions energy: -96.344 where: short stacking energy: -82.365 Base-Backbone interact. energy: 1.589 local terms energy: -136.328473 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -3.515 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: 319 Temperature: 0.900000 Total energy: -845.173327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.173327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.173327 (E_RNA) where: Base-Base interactions energy: -569.462 where: short stacking energy: -253.134 Base-Backbone interact. energy: -0.015 local terms energy: -275.697139 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -70.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -786.680060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.680060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.680060 (E_RNA) where: Base-Base interactions energy: -563.329 where: short stacking energy: -222.547 Base-Backbone interact. energy: -0.366 local terms energy: -222.985246 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -792.600839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.600839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.600839 (E_RNA) where: Base-Base interactions energy: -545.623 where: short stacking energy: -228.092 Base-Backbone interact. energy: -2.700 local terms energy: -244.277987 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -74.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -747.474345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.474345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.474345 (E_RNA) where: Base-Base interactions energy: -518.447 where: short stacking energy: -212.088 Base-Backbone interact. energy: 0.108 local terms energy: -229.135050 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -56.508 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: 319 Temperature: 1.100000 Total energy: -680.566509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.566509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.566509 (E_RNA) where: Base-Base interactions energy: -455.227 where: short stacking energy: -210.772 Base-Backbone interact. energy: -0.455 local terms energy: -224.885227 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -35.057 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -691.462542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.462542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.462542 (E_RNA) where: Base-Base interactions energy: -480.513 where: short stacking energy: -214.182 Base-Backbone interact. energy: 2.587 local terms energy: -213.536352 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -551.773165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773165 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.427 local terms energy: -195.710177 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -417.727140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.727140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.727140 (E_RNA) where: Base-Base interactions energy: -253.419 where: short stacking energy: -119.716 Base-Backbone interact. energy: -1.592 local terms energy: -162.716582 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -451.946457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.946457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.946457 (E_RNA) where: Base-Base interactions energy: -271.011 where: short stacking energy: -121.540 Base-Backbone interact. energy: -1.022 local terms energy: -179.913645 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -26.667 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -217.628504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.628504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.628504 (E_RNA) where: Base-Base interactions energy: -81.264 where: short stacking energy: -68.946 Base-Backbone interact. energy: 0.133 local terms energy: -136.497408 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: 5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -850.476668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.476668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.476668 (E_RNA) where: Base-Base interactions energy: -592.608 where: short stacking energy: -266.307 Base-Backbone interact. energy: -0.888 local terms energy: -256.981133 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -74.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -770.086486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.086486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.086486 (E_RNA) where: Base-Base interactions energy: -524.395 where: short stacking energy: -219.395 Base-Backbone interact. energy: -1.318 local terms energy: -244.373498 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -785.476401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.476401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.476401 (E_RNA) where: Base-Base interactions energy: -542.734 where: short stacking energy: -224.174 Base-Backbone interact. energy: 1.582 local terms energy: -244.324373 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -70.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -743.087248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.087248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.087248 (E_RNA) where: Base-Base interactions energy: -517.558 where: short stacking energy: -207.584 Base-Backbone interact. energy: -0.827 local terms energy: -224.701770 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -58.241 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: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -702.794676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.794676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.794676 (E_RNA) where: Base-Base interactions energy: -492.205 where: short stacking energy: -200.097 Base-Backbone interact. energy: -3.844 local terms energy: -206.746169 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -659.271723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.271723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.271723 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -201.345 Base-Backbone interact. energy: -1.175 local terms energy: -231.424582 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -579.334421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.334421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334421 (E_RNA) where: Base-Base interactions energy: -375.774 where: short stacking energy: -171.595 Base-Backbone interact. energy: -2.424 local terms energy: -201.136496 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -437.730890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.730890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.730890 (E_RNA) where: Base-Base interactions energy: -255.101 where: short stacking energy: -130.702 Base-Backbone interact. energy: 0.492 local terms energy: -183.121589 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -20.108 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: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -442.958990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.958990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.958990 (E_RNA) where: Base-Base interactions energy: -274.099 where: short stacking energy: -132.827 Base-Backbone interact. energy: 3.084 local terms energy: -171.944075 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -218.418397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.418397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.418397 (E_RNA) where: Base-Base interactions energy: -79.336 where: short stacking energy: -69.761 Base-Backbone interact. energy: -0.311 local terms energy: -138.771431 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: 4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -860.541576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.541576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.541576 (E_RNA) where: Base-Base interactions energy: -598.084 where: short stacking energy: -258.149 Base-Backbone interact. energy: -0.867 local terms energy: -261.589876 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -75.719 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: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -786.772806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.772806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.772806 (E_RNA) where: Base-Base interactions energy: -544.419 where: short stacking energy: -234.670 Base-Backbone interact. energy: -3.152 local terms energy: -239.201568 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -31.655 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -793.847508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.847508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.847508 (E_RNA) where: Base-Base interactions energy: -557.029 where: short stacking energy: -236.219 Base-Backbone interact. energy: -0.767 local terms energy: -236.051303 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -727.467953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.467953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.467953 (E_RNA) where: Base-Base interactions energy: -500.946 where: short stacking energy: -214.480 Base-Backbone interact. energy: -1.096 local terms energy: -225.425459 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -691.118353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.118353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.118353 (E_RNA) where: Base-Base interactions energy: -477.683 where: short stacking energy: -203.696 Base-Backbone interact. energy: -0.457 local terms energy: -212.978034 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -44.563 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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -659.346728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.346728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.346728 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -211.252 Base-Backbone interact. energy: 0.018 local terms energy: -217.145365 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -574.259296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259296 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.106 local terms energy: -205.825518 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -458.998419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.998419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.998419 (E_RNA) where: Base-Base interactions energy: -283.087 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.503 local terms energy: -175.408377 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -430.415661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.415661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.415661 (E_RNA) where: Base-Base interactions energy: -268.017 where: short stacking energy: -125.662 Base-Backbone interact. energy: -2.416 local terms energy: -159.982972 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -241.071894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.071894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.071894 (E_RNA) where: Base-Base interactions energy: -125.818 where: short stacking energy: -62.032 Base-Backbone interact. energy: 2.724 local terms energy: -117.978145 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: 6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -805.784967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.784967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.784967 (E_RNA) where: Base-Base interactions energy: -541.319 where: short stacking energy: -236.125 Base-Backbone interact. energy: -1.045 local terms energy: -263.420947 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -837.242230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.242230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.242230 (E_RNA) where: Base-Base interactions energy: -553.595 where: short stacking energy: -237.225 Base-Backbone interact. energy: -1.251 local terms energy: -282.395678 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -71.476 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -795.488243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.488243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.488243 (E_RNA) where: Base-Base interactions energy: -555.071 where: short stacking energy: -223.252 Base-Backbone interact. energy: -0.019 local terms energy: -240.397672 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -67.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -740.279475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.279475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.279475 (E_RNA) where: Base-Base interactions energy: -513.769 where: short stacking energy: -222.816 Base-Backbone interact. energy: -0.326 local terms energy: -226.184283 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -31.961 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -685.234874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.234874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.234874 (E_RNA) where: Base-Base interactions energy: -472.723 where: short stacking energy: -187.797 Base-Backbone interact. energy: -1.779 local terms energy: -210.733744 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -45.311 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -646.442815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.442815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.442815 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -194.769 Base-Backbone interact. energy: -0.245 local terms energy: -220.943271 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -546.721961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.721961 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -171.524 Base-Backbone interact. energy: 0.619 local terms energy: -199.204617 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -41.776 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -458.056265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.056265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.056265 (E_RNA) where: Base-Base interactions energy: -292.809 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.353 local terms energy: -164.894636 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -34.478 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: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -446.383110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.383110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.383110 (E_RNA) where: Base-Base interactions energy: -273.569 where: short stacking energy: -130.461 Base-Backbone interact. energy: 0.164 local terms energy: -172.978312 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -222.234465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.234465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.234465 (E_RNA) where: Base-Base interactions energy: -84.643 where: short stacking energy: -70.977 Base-Backbone interact. energy: -1.389 local terms energy: -136.202363 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: 2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -797.899254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.899254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.899254 (E_RNA) where: Base-Base interactions energy: -539.821 where: short stacking energy: -228.944 Base-Backbone interact. energy: -0.864 local terms energy: -257.215021 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -70.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -799.079116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.079116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.079116 (E_RNA) where: Base-Base interactions energy: -543.765 where: short stacking energy: -234.817 Base-Backbone interact. energy: -0.665 local terms energy: -254.649464 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -69.137 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -812.451046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.451046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.451046 (E_RNA) where: Base-Base interactions energy: -554.828 where: short stacking energy: -240.345 Base-Backbone interact. energy: -1.015 local terms energy: -256.608821 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -72.926 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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -731.198856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.198856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.198856 (E_RNA) where: Base-Base interactions energy: -499.497 where: short stacking energy: -219.979 Base-Backbone interact. energy: -0.967 local terms energy: -230.734750 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -666.942634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.942634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.942634 (E_RNA) where: Base-Base interactions energy: -465.585 where: short stacking energy: -178.112 Base-Backbone interact. energy: -1.005 local terms energy: -200.352020 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -34.228 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -643.112656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.112656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.112656 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -195.575 Base-Backbone interact. energy: -0.550 local terms energy: -217.382194 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -57.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -554.356788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.356788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356788 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.383 local terms energy: -190.671979 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -440.438163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.438163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.438163 (E_RNA) where: Base-Base interactions energy: -262.576 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.602 local terms energy: -177.260604 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -23.074 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: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -411.582386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.582386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.582386 (E_RNA) where: Base-Base interactions energy: -248.682 where: short stacking energy: -114.198 Base-Backbone interact. energy: -0.381 local terms energy: -162.519569 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -226.923308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.923308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.923308 (E_RNA) where: Base-Base interactions energy: -85.121 where: short stacking energy: -70.679 Base-Backbone interact. energy: 1.679 local terms energy: -143.481089 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -32.027 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -800.576652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.576652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.576652 (E_RNA) where: Base-Base interactions energy: -546.448 where: short stacking energy: -235.050 Base-Backbone interact. energy: -0.861 local terms energy: -253.268176 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -776.952172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.952172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.952172 (E_RNA) where: Base-Base interactions energy: -533.242 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.514 local terms energy: -243.196660 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -795.530211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.530211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.530211 (E_RNA) where: Base-Base interactions energy: -544.964 where: short stacking energy: -248.138 Base-Backbone interact. energy: -0.570 local terms energy: -249.995470 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -72.808 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: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -723.185492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.185492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.185492 (E_RNA) where: Base-Base interactions energy: -501.602 where: short stacking energy: -204.886 Base-Backbone interact. energy: 0.307 local terms energy: -221.891079 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -673.937177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.937177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.937177 (E_RNA) where: Base-Base interactions energy: -471.276 where: short stacking energy: -198.731 Base-Backbone interact. energy: -0.196 local terms energy: -202.465283 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -646.497151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.497151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.497151 (E_RNA) where: Base-Base interactions energy: -444.219 where: short stacking energy: -181.260 Base-Backbone interact. energy: -2.145 local terms energy: -200.132977 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -564.762267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.762267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762267 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.561 local terms energy: -187.694200 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -489.836515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.836515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.836515 (E_RNA) where: Base-Base interactions energy: -310.464 where: short stacking energy: -119.958 Base-Backbone interact. energy: -0.829 local terms energy: -178.543976 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -477.754515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.754515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.754515 (E_RNA) where: Base-Base interactions energy: -313.603 where: short stacking energy: -127.988 Base-Backbone interact. energy: 1.778 local terms energy: -165.929579 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -29.076 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: 324 Temperature: 1.350000 Total energy: -212.521776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.521776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.521776 (E_RNA) where: Base-Base interactions energy: -81.106 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.461 local terms energy: -130.955434 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -811.169185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.169185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.169185 (E_RNA) where: Base-Base interactions energy: -547.865 where: short stacking energy: -248.762 Base-Backbone interact. energy: -0.450 local terms energy: -262.854138 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -782.898657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.898657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.898657 (E_RNA) where: Base-Base interactions energy: -529.963 where: short stacking energy: -227.370 Base-Backbone interact. energy: -2.886 local terms energy: -250.049842 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -789.867106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.867106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.867106 (E_RNA) where: Base-Base interactions energy: -542.727 where: short stacking energy: -214.346 Base-Backbone interact. energy: -0.064 local terms energy: -247.076448 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -720.112104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.112104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.112104 (E_RNA) where: Base-Base interactions energy: -496.139 where: short stacking energy: -203.526 Base-Backbone interact. energy: -0.260 local terms energy: -223.712606 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -681.932638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.932638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.932638 (E_RNA) where: Base-Base interactions energy: -471.330 where: short stacking energy: -189.318 Base-Backbone interact. energy: -0.622 local terms energy: -209.980389 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -38.306 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: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -666.075696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.075696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.075696 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -200.844 Base-Backbone interact. energy: 0.003 local terms energy: -222.445792 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -555.982639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.982639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982639 (E_RNA) where: Base-Base interactions energy: -345.663 where: short stacking energy: -145.586 Base-Backbone interact. energy: -1.052 local terms energy: -209.267632 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -500.620167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.620167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.620167 (E_RNA) where: Base-Base interactions energy: -321.986 where: short stacking energy: -149.557 Base-Backbone interact. energy: -1.080 local terms energy: -177.554227 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -24.966 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: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -455.059908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.059908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.059908 (E_RNA) where: Base-Base interactions energy: -278.294 where: short stacking energy: -123.965 Base-Backbone interact. energy: 1.244 local terms energy: -178.010330 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -22.767 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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -201.256129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.256129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.256129 (E_RNA) where: Base-Base interactions energy: -80.526 where: short stacking energy: -64.513 Base-Backbone interact. energy: 0.612 local terms energy: -121.342864 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: 7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -813.588273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.588273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.588273 (E_RNA) where: Base-Base interactions energy: -551.454 where: short stacking energy: -237.274 Base-Backbone interact. energy: -0.514 local terms energy: -261.619671 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -74.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -790.419024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.419024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.419024 (E_RNA) where: Base-Base interactions energy: -535.627 where: short stacking energy: -243.572 Base-Backbone interact. energy: -0.970 local terms energy: -253.821909 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -71.684 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: 326 Temperature: 1.000000 Total energy: -806.193304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.193304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.193304 (E_RNA) where: Base-Base interactions energy: -553.479 where: short stacking energy: -247.071 Base-Backbone interact. energy: -1.534 local terms energy: -251.180213 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -70.514 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -731.780285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.780285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.780285 (E_RNA) where: Base-Base interactions energy: -521.961 where: short stacking energy: -200.022 Base-Backbone interact. energy: 2.598 local terms energy: -212.417159 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -686.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.074287 (E_RNA) where: Base-Base interactions energy: -467.155 where: short stacking energy: -191.413 Base-Backbone interact. energy: 0.300 local terms energy: -219.218453 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -672.957997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.957997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.957997 (E_RNA) where: Base-Base interactions energy: -453.780 where: short stacking energy: -204.423 Base-Backbone interact. energy: -1.819 local terms energy: -217.358889 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -577.160284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.160284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160284 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -170.281 Base-Backbone interact. energy: -2.244 local terms energy: -179.115156 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -38.968 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -442.367898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.367898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.367898 (E_RNA) where: Base-Base interactions energy: -256.377 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.552 local terms energy: -185.438617 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -30.744 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: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -428.419602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.419602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.419602 (E_RNA) where: Base-Base interactions energy: -263.526 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.306 local terms energy: -164.587623 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -207.165618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.165618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.165618 (E_RNA) where: Base-Base interactions energy: -63.765 where: short stacking energy: -57.132 Base-Backbone interact. energy: -1.002 local terms energy: -142.398697 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -3.994 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -785.700624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.700624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.700624 (E_RNA) where: Base-Base interactions energy: -535.969 where: short stacking energy: -232.037 Base-Backbone interact. energy: -0.379 local terms energy: -249.353263 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -818.461186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.461186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.461186 (E_RNA) where: Base-Base interactions energy: -563.870 where: short stacking energy: -249.704 Base-Backbone interact. energy: -0.729 local terms energy: -253.861674 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -70.595 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: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -778.023345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.023345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.023345 (E_RNA) where: Base-Base interactions energy: -530.757 where: short stacking energy: -224.750 Base-Backbone interact. energy: -1.296 local terms energy: -245.969717 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -67.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -725.625167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.625167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.625167 (E_RNA) where: Base-Base interactions energy: -488.597 where: short stacking energy: -209.830 Base-Backbone interact. energy: -1.396 local terms energy: -235.633029 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -29.600 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -678.034057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.034057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.034057 (E_RNA) where: Base-Base interactions energy: -477.335 where: short stacking energy: -194.186 Base-Backbone interact. energy: -1.097 local terms energy: -199.602199 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -657.155136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.155136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.155136 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -191.798 Base-Backbone interact. energy: -0.897 local terms energy: -215.846876 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -45.679 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -559.498194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.498194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498194 (E_RNA) where: Base-Base interactions energy: -361.304 where: short stacking energy: -159.421 Base-Backbone interact. energy: 0.921 local terms energy: -199.115683 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -39.737 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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -484.423538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.423538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.423538 (E_RNA) where: Base-Base interactions energy: -318.135 where: short stacking energy: -129.523 Base-Backbone interact. energy: -0.359 local terms energy: -165.929142 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -421.240047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.240047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.240047 (E_RNA) where: Base-Base interactions energy: -252.309 where: short stacking energy: -121.757 Base-Backbone interact. energy: -1.254 local terms energy: -167.677093 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -23.162 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -219.525443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.525443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.525443 (E_RNA) where: Base-Base interactions energy: -69.019 where: short stacking energy: -65.301 Base-Backbone interact. energy: -1.438 local terms energy: -149.068141 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: 4.220 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: 328 Temperature: 0.900000 Total energy: -818.400886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.400886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.400886 (E_RNA) where: Base-Base interactions energy: -552.387 where: short stacking energy: -230.158 Base-Backbone interact. energy: -0.654 local terms energy: -265.359429 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -78.246 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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -791.704548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.704548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.704548 (E_RNA) where: Base-Base interactions energy: -547.670 where: short stacking energy: -229.429 Base-Backbone interact. energy: -2.295 local terms energy: -241.739569 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -758.424162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.424162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.424162 (E_RNA) where: Base-Base interactions energy: -524.329 where: short stacking energy: -224.315 Base-Backbone interact. energy: 0.545 local terms energy: -234.639981 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -716.681194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.681194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.681194 (E_RNA) where: Base-Base interactions energy: -482.311 where: short stacking energy: -204.854 Base-Backbone interact. energy: -0.666 local terms energy: -233.704569 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -685.373479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.373479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.373479 (E_RNA) where: Base-Base interactions energy: -483.904 where: short stacking energy: -192.418 Base-Backbone interact. energy: 0.001 local terms energy: -201.470457 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -45.611 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: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -655.852610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.852610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.852610 (E_RNA) where: Base-Base interactions energy: -443.476 where: short stacking energy: -196.722 Base-Backbone interact. energy: 1.254 local terms energy: -213.630632 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -596.107813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.107813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.107813 (E_RNA) where: Base-Base interactions energy: -380.044 where: short stacking energy: -180.128 Base-Backbone interact. energy: -0.786 local terms energy: -215.277881 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -41.078 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: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -470.698143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.698143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.698143 (E_RNA) where: Base-Base interactions energy: -299.046 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.735 local terms energy: -170.917181 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -491.764383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.764383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.764383 (E_RNA) where: Base-Base interactions energy: -323.537 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.216 local terms energy: -168.011173 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -28.701 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -193.060203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.060203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.060203 (E_RNA) where: Base-Base interactions energy: -56.745 where: short stacking energy: -41.688 Base-Backbone interact. energy: 1.909 local terms energy: -138.224265 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: 13.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -820.602355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.602355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.602355 (E_RNA) where: Base-Base interactions energy: -541.517 where: short stacking energy: -240.374 Base-Backbone interact. energy: 0.684 local terms energy: -279.770140 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -76.696 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -794.636778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.636778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.636778 (E_RNA) where: Base-Base interactions energy: -545.141 where: short stacking energy: -213.909 Base-Backbone interact. energy: -2.937 local terms energy: -246.558798 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -54.199 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: 329 Temperature: 1.000000 Total energy: -747.509033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.509033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.509033 (E_RNA) where: Base-Base interactions energy: -514.884 where: short stacking energy: -219.584 Base-Backbone interact. energy: -1.182 local terms energy: -231.443421 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -66.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -721.524268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.524268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.524268 (E_RNA) where: Base-Base interactions energy: -495.156 where: short stacking energy: -208.618 Base-Backbone interact. energy: -1.340 local terms energy: -225.027936 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -53.575 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -692.209298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.209298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.209298 (E_RNA) where: Base-Base interactions energy: -465.553 where: short stacking energy: -196.917 Base-Backbone interact. energy: -0.893 local terms energy: -225.763127 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -665.453536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.453536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.453536 (E_RNA) where: Base-Base interactions energy: -447.948 where: short stacking energy: -207.854 Base-Backbone interact. energy: -0.359 local terms energy: -217.146577 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -588.013726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.013726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013726 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.449 local terms energy: -185.282586 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -38.696 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -506.917138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.917138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.917138 (E_RNA) where: Base-Base interactions energy: -321.985 where: short stacking energy: -138.963 Base-Backbone interact. energy: -1.255 local terms energy: -183.676830 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -21.378 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: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -438.836447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.836447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.836447 (E_RNA) where: Base-Base interactions energy: -268.637 where: short stacking energy: -132.226 Base-Backbone interact. energy: -1.856 local terms energy: -168.343060 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -32.041 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -214.711224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.711224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.711224 (E_RNA) where: Base-Base interactions energy: -80.941 where: short stacking energy: -65.491 Base-Backbone interact. energy: 0.820 local terms energy: -134.589809 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: 5.688 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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -802.800910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.800910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.800910 (E_RNA) where: Base-Base interactions energy: -557.784 where: short stacking energy: -236.013 Base-Backbone interact. energy: -1.842 local terms energy: -243.174168 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -63.087 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: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -816.075246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.075246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.075246 (E_RNA) where: Base-Base interactions energy: -541.027 where: short stacking energy: -241.762 Base-Backbone interact. energy: -3.677 local terms energy: -271.370952 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -73.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -773.056099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.056099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.056099 (E_RNA) where: Base-Base interactions energy: -529.762 where: short stacking energy: -226.245 Base-Backbone interact. energy: 0.929 local terms energy: -244.222449 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -67.396 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: 330 Temperature: 1.050000 Total energy: -712.882788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.882788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.882788 (E_RNA) where: Base-Base interactions energy: -479.056 where: short stacking energy: -185.973 Base-Backbone interact. energy: -0.407 local terms energy: -233.419536 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -50.507 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: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -687.209737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.209737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.209737 (E_RNA) where: Base-Base interactions energy: -475.171 where: short stacking energy: -184.725 Base-Backbone interact. energy: -0.381 local terms energy: -211.657830 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -49.818 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -642.472676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.472676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.472676 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -184.715 Base-Backbone interact. energy: 1.344 local terms energy: -204.114245 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -605.378007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.378007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.378007 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -169.887 Base-Backbone interact. energy: 2.737 local terms energy: -201.703763 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -38.162 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -500.284674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.284674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.284674 (E_RNA) where: Base-Base interactions energy: -333.228 where: short stacking energy: -167.786 Base-Backbone interact. energy: -2.351 local terms energy: -164.705412 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -28.735 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: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -475.141475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.141475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.141475 (E_RNA) where: Base-Base interactions energy: -298.203 where: short stacking energy: -119.996 Base-Backbone interact. energy: 0.181 local terms energy: -177.119920 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -211.280363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.280363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.280363 (E_RNA) where: Base-Base interactions energy: -68.825 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.705 local terms energy: -141.750223 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: 3.654 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -809.536277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.536277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.536277 (E_RNA) where: Base-Base interactions energy: -558.664 where: short stacking energy: -229.657 Base-Backbone interact. energy: -2.310 local terms energy: -248.561762 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -63.759 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -798.667280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.667280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.667280 (E_RNA) where: Base-Base interactions energy: -548.234 where: short stacking energy: -225.022 Base-Backbone interact. energy: -2.216 local terms energy: -248.218027 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -793.286097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.286097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.286097 (E_RNA) where: Base-Base interactions energy: -546.195 where: short stacking energy: -224.819 Base-Backbone interact. energy: -2.168 local terms energy: -244.923067 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -33.395 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: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -731.176608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.176608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.176608 (E_RNA) where: Base-Base interactions energy: -503.173 where: short stacking energy: -220.874 Base-Backbone interact. energy: -1.731 local terms energy: -226.272650 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -675.240299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.240299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.240299 (E_RNA) where: Base-Base interactions energy: -461.227 where: short stacking energy: -208.232 Base-Backbone interact. energy: -0.928 local terms energy: -213.085855 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -52.725 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: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -613.754967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.754967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.754967 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -183.002 Base-Backbone interact. energy: 1.372 local terms energy: -199.446772 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.728 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -626.926236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.926236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.926236 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -182.381 Base-Backbone interact. energy: -0.209 local terms energy: -202.775352 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -486.883780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.883780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.883780 (E_RNA) where: Base-Base interactions energy: -309.081 where: short stacking energy: -132.296 Base-Backbone interact. energy: -1.684 local terms energy: -176.119278 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -31.550 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -458.466003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.466003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.466003 (E_RNA) where: Base-Base interactions energy: -286.658 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.293 local terms energy: -171.514568 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -209.684978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.684978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.684978 (E_RNA) where: Base-Base interactions energy: -85.234 where: short stacking energy: -69.026 Base-Backbone interact. energy: 1.210 local terms energy: -125.661239 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -15.562 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -825.558293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.558293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.558293 (E_RNA) where: Base-Base interactions energy: -577.197 where: short stacking energy: -246.430 Base-Backbone interact. energy: -2.854 local terms energy: -245.507398 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -799.601151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.601151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.601151 (E_RNA) where: Base-Base interactions energy: -548.281 where: short stacking energy: -225.190 Base-Backbone interact. energy: -1.569 local terms energy: -249.751223 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -61.316 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -779.417509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.417509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.417509 (E_RNA) where: Base-Base interactions energy: -530.430 where: short stacking energy: -239.606 Base-Backbone interact. energy: -1.110 local terms energy: -247.877190 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -70.792 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -726.702252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.702252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.702252 (E_RNA) where: Base-Base interactions energy: -491.335 where: short stacking energy: -221.826 Base-Backbone interact. energy: -1.525 local terms energy: -233.842169 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -59.293 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -691.842729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.842729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.842729 (E_RNA) where: Base-Base interactions energy: -485.139 where: short stacking energy: -192.006 Base-Backbone interact. energy: 0.534 local terms energy: -207.238263 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -50.813 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: 332 Temperature: 1.150000 Total energy: -643.764505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.764505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.764505 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -187.998 Base-Backbone interact. energy: -0.610 local terms energy: -221.091698 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -56.532 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -640.035033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.035033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.035033 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -196.805 Base-Backbone interact. energy: -1.908 local terms energy: -207.737568 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -523.028788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.028788 (E_RNA) where: Base-Base interactions energy: -325.124 where: short stacking energy: -161.375 Base-Backbone interact. energy: 0.030 local terms energy: -197.934597 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -428.008095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.008095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.008095 (E_RNA) where: Base-Base interactions energy: -245.709 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.620 local terms energy: -181.679136 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -204.077741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.077741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.077741 (E_RNA) where: Base-Base interactions energy: -61.471 where: short stacking energy: -60.140 Base-Backbone interact. energy: -1.423 local terms energy: -141.184051 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: 12.101 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -823.157555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.157555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.157555 (E_RNA) where: Base-Base interactions energy: -569.061 where: short stacking energy: -246.973 Base-Backbone interact. energy: -0.353 local terms energy: -253.743850 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -73.344 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: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -810.544687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.544687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.544687 (E_RNA) where: Base-Base interactions energy: -566.630 where: short stacking energy: -236.977 Base-Backbone interact. energy: 2.927 local terms energy: -246.841258 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -67.067 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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -745.597770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.597770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.597770 (E_RNA) where: Base-Base interactions energy: -524.162 where: short stacking energy: -225.632 Base-Backbone interact. energy: -1.954 local terms energy: -219.482150 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -718.145364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.145364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.145364 (E_RNA) where: Base-Base interactions energy: -497.559 where: short stacking energy: -195.286 Base-Backbone interact. energy: -1.705 local terms energy: -218.881521 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -725.982375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.982375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.982375 (E_RNA) where: Base-Base interactions energy: -522.346 where: short stacking energy: -203.578 Base-Backbone interact. energy: -2.258 local terms energy: -201.378855 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.629 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -662.824195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.824195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.824195 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -196.805 Base-Backbone interact. energy: -0.660 local terms energy: -232.576766 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -57.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -639.860976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.860976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.860976 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -197.218 Base-Backbone interact. energy: 1.766 local terms energy: -207.628517 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -54.969 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -515.540397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.540397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.540397 (E_RNA) where: Base-Base interactions energy: -346.086 where: short stacking energy: -155.192 Base-Backbone interact. energy: 0.268 local terms energy: -169.722416 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -31.021 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -427.027305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.027305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.027305 (E_RNA) where: Base-Base interactions energy: -270.681 where: short stacking energy: -130.015 Base-Backbone interact. energy: 0.259 local terms energy: -156.605266 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -16.977 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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -209.646350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.646350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.646350 (E_RNA) where: Base-Base interactions energy: -93.860 where: short stacking energy: -65.999 Base-Backbone interact. energy: -0.209 local terms energy: -115.577931 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: 2.587 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -808.117067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.117067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.117067 (E_RNA) where: Base-Base interactions energy: -561.738 where: short stacking energy: -241.106 Base-Backbone interact. energy: -1.867 local terms energy: -244.511579 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -66.654 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -788.357012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.357012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.357012 (E_RNA) where: Base-Base interactions energy: -547.622 where: short stacking energy: -230.039 Base-Backbone interact. energy: -0.923 local terms energy: -239.812389 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -65.266 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: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -760.607149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.607149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.607149 (E_RNA) where: Base-Base interactions energy: -513.376 where: short stacking energy: -228.330 Base-Backbone interact. energy: -1.593 local terms energy: -245.638329 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -67.167 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: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -710.747442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.747442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.747442 (E_RNA) where: Base-Base interactions energy: -499.456 where: short stacking energy: -194.265 Base-Backbone interact. energy: -1.990 local terms energy: -209.301447 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -698.186303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.186303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.186303 (E_RNA) where: Base-Base interactions energy: -472.934 where: short stacking energy: -185.535 Base-Backbone interact. energy: -3.352 local terms energy: -221.900601 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -46.142 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: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -613.785667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.785667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.785667 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -170.285 Base-Backbone interact. energy: -2.341 local terms energy: -214.651456 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -46.366 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: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -597.278160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.278160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.278160 (E_RNA) where: Base-Base interactions energy: -389.589 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.557 local terms energy: -207.131985 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -51.366 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -504.034178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.034178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.034178 (E_RNA) where: Base-Base interactions energy: -319.556 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.694 local terms energy: -183.784559 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -31.257 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -430.067173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.067173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.067173 (E_RNA) where: Base-Base interactions energy: -269.438 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.763 local terms energy: -159.866059 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -203.077881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.077881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.077881 (E_RNA) where: Base-Base interactions energy: -65.823 where: short stacking energy: -53.815 Base-Backbone interact. energy: -0.338 local terms energy: -136.916995 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -27.105 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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -802.249285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.249285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.249285 (E_RNA) where: Base-Base interactions energy: -552.896 where: short stacking energy: -245.747 Base-Backbone interact. energy: -1.114 local terms energy: -248.239778 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -71.575 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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -796.178572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.178572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.178572 (E_RNA) where: Base-Base interactions energy: -528.242 where: short stacking energy: -229.097 Base-Backbone interact. energy: -1.201 local terms energy: -266.736038 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -67.457 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -749.098933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.098933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.098933 (E_RNA) where: Base-Base interactions energy: -509.596 where: short stacking energy: -216.179 Base-Backbone interact. energy: -1.697 local terms energy: -237.805755 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -711.414088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.414088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.414088 (E_RNA) where: Base-Base interactions energy: -491.478 where: short stacking energy: -202.443 Base-Backbone interact. energy: 2.047 local terms energy: -221.983253 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -55.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -706.951749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.951749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.951749 (E_RNA) where: Base-Base interactions energy: -493.588 where: short stacking energy: -189.368 Base-Backbone interact. energy: 0.092 local terms energy: -213.455125 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -51.480 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: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -612.504979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.504979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.504979 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -148.250 Base-Backbone interact. energy: -1.431 local terms energy: -202.798707 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -33.410 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: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -628.120746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.120746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.120746 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -204.080 Base-Backbone interact. energy: -0.431 local terms energy: -220.964272 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -514.090906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.090906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.090906 (E_RNA) where: Base-Base interactions energy: -331.023 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.290 local terms energy: -182.778099 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -441.923378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923378 (E_RNA) where: Base-Base interactions energy: -288.543 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.165 local terms energy: -153.215315 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -209.470106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.470106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.470106 (E_RNA) where: Base-Base interactions energy: -70.417 where: short stacking energy: -67.248 Base-Backbone interact. energy: 4.985 local terms energy: -144.038675 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -6.110 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -833.346523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.346523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.346523 (E_RNA) where: Base-Base interactions energy: -563.832 where: short stacking energy: -241.814 Base-Backbone interact. energy: -0.144 local terms energy: -269.370602 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -75.848 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -774.146726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.146726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.146726 (E_RNA) where: Base-Base interactions energy: -513.564 where: short stacking energy: -231.817 Base-Backbone interact. energy: -1.306 local terms energy: -259.276948 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -41.634 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -771.241447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.241447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.241447 (E_RNA) where: Base-Base interactions energy: -520.781 where: short stacking energy: -237.548 Base-Backbone interact. energy: -0.269 local terms energy: -250.191698 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -731.555832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.555832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.555832 (E_RNA) where: Base-Base interactions energy: -507.227 where: short stacking energy: -206.067 Base-Backbone interact. energy: 0.790 local terms energy: -225.118262 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -50.532 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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -721.789399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.789399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.789399 (E_RNA) where: Base-Base interactions energy: -500.582 where: short stacking energy: -200.411 Base-Backbone interact. energy: 0.981 local terms energy: -222.188692 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -614.861117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.861117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.861117 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -190.969 Base-Backbone interact. energy: 1.450 local terms energy: -218.120327 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -52.323 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: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -531.914306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.914306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.914306 (E_RNA) where: Base-Base interactions energy: -350.160 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.742 local terms energy: -181.012419 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -525.812397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.812397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.812397 (E_RNA) where: Base-Base interactions energy: -329.978 where: short stacking energy: -162.521 Base-Backbone interact. energy: -1.137 local terms energy: -194.696749 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -492.555364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.555364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.555364 (E_RNA) where: Base-Base interactions energy: -327.123 where: short stacking energy: -138.707 Base-Backbone interact. energy: 1.781 local terms energy: -167.214039 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -29.660 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: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -215.219132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.219132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.219132 (E_RNA) where: Base-Base interactions energy: -94.167 where: short stacking energy: -76.178 Base-Backbone interact. energy: 2.843 local terms energy: -123.895658 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: 7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -827.682858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.682858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.682858 (E_RNA) where: Base-Base interactions energy: -553.504 where: short stacking energy: -247.627 Base-Backbone interact. energy: -0.286 local terms energy: -273.893139 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -74.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -792.156721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.156721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.156721 (E_RNA) where: Base-Base interactions energy: -540.963 where: short stacking energy: -230.361 Base-Backbone interact. energy: -1.763 local terms energy: -249.430806 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -753.534345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.534345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.534345 (E_RNA) where: Base-Base interactions energy: -525.252 where: short stacking energy: -229.108 Base-Backbone interact. energy: 0.187 local terms energy: -228.469545 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -54.461 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: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -752.553350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.553350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.553350 (E_RNA) where: Base-Base interactions energy: -533.685 where: short stacking energy: -213.267 Base-Backbone interact. energy: -2.790 local terms energy: -216.078719 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.174 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: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -685.204550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.204550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.204550 (E_RNA) where: Base-Base interactions energy: -467.626 where: short stacking energy: -193.731 Base-Backbone interact. energy: -1.594 local terms energy: -215.985421 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -53.444 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: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -624.562834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.562834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.562834 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -192.232 Base-Backbone interact. energy: -1.016 local terms energy: -210.203930 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -46.946 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -558.317881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.317881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.317881 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -181.304 Base-Backbone interact. energy: -0.879 local terms energy: -186.471822 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -41.787 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: 337 Temperature: 1.250000 Total energy: -524.207037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.207037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.207037 (E_RNA) where: Base-Base interactions energy: -343.085 where: short stacking energy: -155.489 Base-Backbone interact. energy: 1.578 local terms energy: -182.699709 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -31.327 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -485.849549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.849549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.849549 (E_RNA) where: Base-Base interactions energy: -312.027 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.107 local terms energy: -173.716011 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -218.572732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.572732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.572732 (E_RNA) where: Base-Base interactions energy: -73.257 where: short stacking energy: -56.451 Base-Backbone interact. energy: -0.680 local terms energy: -144.636024 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: 11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -809.915926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.915926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.915926 (E_RNA) where: Base-Base interactions energy: -550.011 where: short stacking energy: -239.683 Base-Backbone interact. energy: -0.483 local terms energy: -259.422146 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -72.420 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: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -772.032394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.032394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.032394 (E_RNA) where: Base-Base interactions energy: -534.864 where: short stacking energy: -225.875 Base-Backbone interact. energy: -1.565 local terms energy: -235.602986 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -65.604 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -765.019650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.019650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.019650 (E_RNA) where: Base-Base interactions energy: -501.574 where: short stacking energy: -225.868 Base-Backbone interact. energy: -3.329 local terms energy: -260.116665 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -706.108407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.108407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.108407 (E_RNA) where: Base-Base interactions energy: -479.528 where: short stacking energy: -202.356 Base-Backbone interact. energy: -2.256 local terms energy: -224.323783 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -53.363 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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -706.488257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.488257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.488257 (E_RNA) where: Base-Base interactions energy: -492.283 where: short stacking energy: -196.212 Base-Backbone interact. energy: 3.237 local terms energy: -217.441894 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -50.166 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: 338 Temperature: 1.150000 Total energy: -644.365501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.365501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.365501 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -180.446 Base-Backbone interact. energy: 0.441 local terms energy: -209.621359 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -46.367 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: 338 Temperature: 1.200000 Total energy: -514.471408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.471408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.471408 (E_RNA) where: Base-Base interactions energy: -326.675 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.830 local terms energy: -186.965964 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -531.308883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.308883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.308883 (E_RNA) where: Base-Base interactions energy: -340.273 where: short stacking energy: -159.263 Base-Backbone interact. energy: -1.881 local terms energy: -189.155404 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -35.560 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: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -466.498714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.498714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.498714 (E_RNA) where: Base-Base interactions energy: -300.333 where: short stacking energy: -144.775 Base-Backbone interact. energy: 0.456 local terms energy: -166.621820 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -23.752 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -225.208804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.208804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.208804 (E_RNA) where: Base-Base interactions energy: -84.641 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.393 local terms energy: -140.174955 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: 2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -811.643421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.643421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.643421 (E_RNA) where: Base-Base interactions energy: -544.579 where: short stacking energy: -247.646 Base-Backbone interact. energy: -0.908 local terms energy: -266.156374 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -76.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -774.892094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.892094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.892094 (E_RNA) where: Base-Base interactions energy: -521.964 where: short stacking energy: -236.066 Base-Backbone interact. energy: -0.704 local terms energy: -252.223866 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -773.711959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.711959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.711959 (E_RNA) where: Base-Base interactions energy: -529.554 where: short stacking energy: -233.855 Base-Backbone interact. energy: -0.162 local terms energy: -243.995665 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -740.240275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.240275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.240275 (E_RNA) where: Base-Base interactions energy: -516.101 where: short stacking energy: -199.011 Base-Backbone interact. energy: -0.196 local terms energy: -223.943081 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -692.821661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.821661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.821661 (E_RNA) where: Base-Base interactions energy: -466.921 where: short stacking energy: -193.154 Base-Backbone interact. energy: -3.757 local terms energy: -222.143973 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -51.872 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: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -673.642927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.642927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.642927 (E_RNA) where: Base-Base interactions energy: -446.911 where: short stacking energy: -195.285 Base-Backbone interact. energy: 2.385 local terms energy: -229.116673 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -480.238160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.238160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.238160 (E_RNA) where: Base-Base interactions energy: -300.264 where: short stacking energy: -127.805 Base-Backbone interact. energy: -0.400 local terms energy: -179.573422 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -528.119641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.119641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.119641 (E_RNA) where: Base-Base interactions energy: -338.316 where: short stacking energy: -157.490 Base-Backbone interact. energy: -2.023 local terms energy: -187.780890 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -33.568 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -386.095548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.095548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095548 (E_RNA) where: Base-Base interactions energy: -230.079 where: short stacking energy: -110.173 Base-Backbone interact. energy: -0.409 local terms energy: -155.607128 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -224.999212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.999212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.999212 (E_RNA) where: Base-Base interactions energy: -99.649 where: short stacking energy: -61.886 Base-Backbone interact. energy: -0.726 local terms energy: -124.624119 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: 4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -805.895493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.895493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.895493 (E_RNA) where: Base-Base interactions energy: -555.152 where: short stacking energy: -242.837 Base-Backbone interact. energy: -1.167 local terms energy: -249.575606 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -69.924 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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -791.624741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.624741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.624741 (E_RNA) where: Base-Base interactions energy: -551.557 where: short stacking energy: -230.745 Base-Backbone interact. energy: -1.692 local terms energy: -238.375667 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -58.926 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -781.591922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.591922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.591922 (E_RNA) where: Base-Base interactions energy: -537.356 where: short stacking energy: -222.567 Base-Backbone interact. energy: -4.104 local terms energy: -240.132804 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -35.522 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -745.840323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.840323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.840323 (E_RNA) where: Base-Base interactions energy: -530.003 where: short stacking energy: -206.676 Base-Backbone interact. energy: 5.114 local terms energy: -220.951501 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -717.461199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.461199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.461199 (E_RNA) where: Base-Base interactions energy: -492.270 where: short stacking energy: -205.358 Base-Backbone interact. energy: -0.791 local terms energy: -224.399952 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -51.939 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -647.138227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.138227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.138227 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -194.927 Base-Backbone interact. energy: 0.147 local terms energy: -227.196407 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -56.953 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: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -547.184714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.184714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184714 (E_RNA) where: Base-Base interactions energy: -345.236 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.808 local terms energy: -201.140581 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -502.578195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.578195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.578195 (E_RNA) where: Base-Base interactions energy: -320.088 where: short stacking energy: -142.840 Base-Backbone interact. energy: -2.308 local terms energy: -180.182721 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -36.107 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: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -398.950654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.950654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.950654 (E_RNA) where: Base-Base interactions energy: -216.983 where: short stacking energy: -122.888 Base-Backbone interact. energy: -1.658 local terms energy: -180.309759 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -203.082806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.082806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.082806 (E_RNA) where: Base-Base interactions energy: -72.414 where: short stacking energy: -68.975 Base-Backbone interact. energy: 0.329 local terms energy: -130.997879 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: 8.202 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -820.911661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.911661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.911661 (E_RNA) where: Base-Base interactions energy: -548.968 where: short stacking energy: -250.981 Base-Backbone interact. energy: -0.912 local terms energy: -271.031805 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -75.596 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -795.853663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.853663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.853663 (E_RNA) where: Base-Base interactions energy: -542.395 where: short stacking energy: -233.528 Base-Backbone interact. energy: -1.305 local terms energy: -252.153210 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -63.807 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -769.074187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.074187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.074187 (E_RNA) where: Base-Base interactions energy: -535.803 where: short stacking energy: -226.947 Base-Backbone interact. energy: 0.935 local terms energy: -234.206760 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -58.364 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -741.895510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.895510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.895510 (E_RNA) where: Base-Base interactions energy: -507.948 where: short stacking energy: -195.258 Base-Backbone interact. energy: -2.091 local terms energy: -231.856700 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -678.447684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.447684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.447684 (E_RNA) where: Base-Base interactions energy: -462.154 where: short stacking energy: -179.807 Base-Backbone interact. energy: -1.567 local terms energy: -214.726889 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -50.883 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -642.604003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.604003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.604003 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.835 local terms energy: -219.806822 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -55.265 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -502.411148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.411148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.411148 (E_RNA) where: Base-Base interactions energy: -312.492 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.634 local terms energy: -189.284586 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -40.151 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: 341 Temperature: 1.250000 Total energy: -518.350771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.350771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.350771 (E_RNA) where: Base-Base interactions energy: -322.249 where: short stacking energy: -137.415 Base-Backbone interact. energy: -2.595 local terms energy: -193.507669 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -361.464229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.464229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.464229 (E_RNA) where: Base-Base interactions energy: -203.115 where: short stacking energy: -86.312 Base-Backbone interact. energy: 0.283 local terms energy: -158.631864 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -9.800 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -201.692318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.692318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.692318 (E_RNA) where: Base-Base interactions energy: -57.907 where: short stacking energy: -49.610 Base-Backbone interact. energy: -1.123 local terms energy: -142.661881 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -836.968192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.968192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.968192 (E_RNA) where: Base-Base interactions energy: -573.224 where: short stacking energy: -253.772 Base-Backbone interact. energy: -0.616 local terms energy: -263.128149 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -77.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -796.725736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.725736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.725736 (E_RNA) where: Base-Base interactions energy: -538.320 where: short stacking energy: -247.043 Base-Backbone interact. energy: 0.844 local terms energy: -259.250211 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -782.578609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.578609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.578609 (E_RNA) where: Base-Base interactions energy: -542.083 where: short stacking energy: -216.571 Base-Backbone interact. energy: -0.944 local terms energy: -239.550865 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -52.944 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -744.459931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.459931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.459931 (E_RNA) where: Base-Base interactions energy: -503.149 where: short stacking energy: -217.755 Base-Backbone interact. energy: -0.655 local terms energy: -240.655812 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -65.635 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -695.372671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.372671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.372671 (E_RNA) where: Base-Base interactions energy: -476.529 where: short stacking energy: -191.849 Base-Backbone interact. energy: -0.258 local terms energy: -218.585957 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.910 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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -703.518183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.518183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.518183 (E_RNA) where: Base-Base interactions energy: -483.875 where: short stacking energy: -195.651 Base-Backbone interact. energy: -0.357 local terms energy: -219.286335 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -58.953 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: 342 Temperature: 1.200000 Total energy: -482.110290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.110290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.110290 (E_RNA) where: Base-Base interactions energy: -299.759 where: short stacking energy: -131.623 Base-Backbone interact. energy: -0.350 local terms energy: -182.001220 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -30.235 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -498.549242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.549242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.549242 (E_RNA) where: Base-Base interactions energy: -323.411 where: short stacking energy: -140.313 Base-Backbone interact. energy: -1.409 local terms energy: -173.728997 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -373.256142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.256142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.256142 (E_RNA) where: Base-Base interactions energy: -219.224 where: short stacking energy: -90.520 Base-Backbone interact. energy: 0.109 local terms energy: -154.140409 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -248.027970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.027970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.027970 (E_RNA) where: Base-Base interactions energy: -93.985 where: short stacking energy: -86.867 Base-Backbone interact. energy: 3.251 local terms energy: -157.293880 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -819.696684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.696684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.696684 (E_RNA) where: Base-Base interactions energy: -559.120 where: short stacking energy: -244.339 Base-Backbone interact. energy: -0.959 local terms energy: -259.617648 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -72.209 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: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -795.400424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.400424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.400424 (E_RNA) where: Base-Base interactions energy: -545.714 where: short stacking energy: -234.373 Base-Backbone interact. energy: -1.240 local terms energy: -248.445878 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -60.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -777.678146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.678146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.678146 (E_RNA) where: Base-Base interactions energy: -531.305 where: short stacking energy: -222.835 Base-Backbone interact. energy: 1.300 local terms energy: -247.673363 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -747.517739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.517739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.517739 (E_RNA) where: Base-Base interactions energy: -497.997 where: short stacking energy: -204.550 Base-Backbone interact. energy: -0.989 local terms energy: -248.531918 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -59.127 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -706.703065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.703065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.703065 (E_RNA) where: Base-Base interactions energy: -494.979 where: short stacking energy: -204.990 Base-Backbone interact. energy: 2.195 local terms energy: -213.919692 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -47.138 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: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -661.156488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.156488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.156488 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -190.563 Base-Backbone interact. energy: -1.339 local terms energy: -217.902991 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -52.075 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -498.295655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.295655 (E_RNA) where: Base-Base interactions energy: -320.593 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.376 local terms energy: -177.327059 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -26.181 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -502.339260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.339260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.339260 (E_RNA) where: Base-Base interactions energy: -337.176 where: short stacking energy: -159.550 Base-Backbone interact. energy: 1.820 local terms energy: -166.983169 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -349.976614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.976614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.976614 (E_RNA) where: Base-Base interactions energy: -189.541 where: short stacking energy: -102.063 Base-Backbone interact. energy: -1.732 local terms energy: -158.703864 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -24.452 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: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -228.440064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.440064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.440064 (E_RNA) where: Base-Base interactions energy: -78.471 where: short stacking energy: -66.822 Base-Backbone interact. energy: -1.059 local terms energy: -148.910075 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: 2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -838.923967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.923967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.923967 (E_RNA) where: Base-Base interactions energy: -570.536 where: short stacking energy: -255.804 Base-Backbone interact. energy: -1.418 local terms energy: -266.969917 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -77.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -804.658451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.658451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.658451 (E_RNA) where: Base-Base interactions energy: -542.702 where: short stacking energy: -248.822 Base-Backbone interact. energy: -1.792 local terms energy: -260.165205 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -66.361 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -793.371803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.371803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.371803 (E_RNA) where: Base-Base interactions energy: -578.294 where: short stacking energy: -213.435 Base-Backbone interact. energy: 1.478 local terms energy: -216.555898 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -758.057975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.057975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.057975 (E_RNA) where: Base-Base interactions energy: -523.820 where: short stacking energy: -233.419 Base-Backbone interact. energy: 0.976 local terms energy: -235.213882 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -712.355562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.355562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.355562 (E_RNA) where: Base-Base interactions energy: -508.499 where: short stacking energy: -205.609 Base-Backbone interact. energy: -0.749 local terms energy: -203.108318 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -640.449228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.449228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.449228 (E_RNA) where: Base-Base interactions energy: -446.185 where: short stacking energy: -182.507 Base-Backbone interact. energy: -1.091 local terms energy: -193.173846 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -532.175998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.175998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.175998 (E_RNA) where: Base-Base interactions energy: -342.293 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.612 local terms energy: -189.271180 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -468.697610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.697610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.697610 (E_RNA) where: Base-Base interactions energy: -294.647 where: short stacking energy: -153.392 Base-Backbone interact. energy: 0.065 local terms energy: -174.115487 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -350.381275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.381275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.381275 (E_RNA) where: Base-Base interactions energy: -206.175 where: short stacking energy: -109.862 Base-Backbone interact. energy: 1.620 local terms energy: -145.826207 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -23.166 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -203.955212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.955212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.955212 (E_RNA) where: Base-Base interactions energy: -72.102 where: short stacking energy: -65.039 Base-Backbone interact. energy: -0.103 local terms energy: -131.750429 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: 8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -842.799470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.799470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.799470 (E_RNA) where: Base-Base interactions energy: -576.417 where: short stacking energy: -261.980 Base-Backbone interact. energy: -1.064 local terms energy: -265.317854 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -83.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -806.773138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.773138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.773138 (E_RNA) where: Base-Base interactions energy: -573.140 where: short stacking energy: -217.347 Base-Backbone interact. energy: 0.479 local terms energy: -234.112607 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -57.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -767.408434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.408434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.408434 (E_RNA) where: Base-Base interactions energy: -503.372 where: short stacking energy: -229.509 Base-Backbone interact. energy: 1.513 local terms energy: -265.549716 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -64.916 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -771.016367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.016367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.016367 (E_RNA) where: Base-Base interactions energy: -515.376 where: short stacking energy: -228.409 Base-Backbone interact. energy: -1.309 local terms energy: -254.331793 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -70.560 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -732.268044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.268044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.268044 (E_RNA) where: Base-Base interactions energy: -523.644 where: short stacking energy: -197.424 Base-Backbone interact. energy: -2.239 local terms energy: -206.385159 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -48.534 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -661.266067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.266067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.266067 (E_RNA) where: Base-Base interactions energy: -446.295 where: short stacking energy: -187.647 Base-Backbone interact. energy: -2.293 local terms energy: -212.678192 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -525.409918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.409918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.409918 (E_RNA) where: Base-Base interactions energy: -332.499 where: short stacking energy: -163.574 Base-Backbone interact. energy: 0.897 local terms energy: -193.807959 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -452.728300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.728300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.728300 (E_RNA) where: Base-Base interactions energy: -273.848 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.457 local terms energy: -178.423320 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -16.868 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: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -372.227550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.227550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.227550 (E_RNA) where: Base-Base interactions energy: -213.927 where: short stacking energy: -115.397 Base-Backbone interact. energy: 1.734 local terms energy: -160.033686 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -208.718342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.718342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.718342 (E_RNA) where: Base-Base interactions energy: -85.860 where: short stacking energy: -65.766 Base-Backbone interact. energy: 1.348 local terms energy: -124.206001 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: 5.213 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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -843.248654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.248654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.248654 (E_RNA) where: Base-Base interactions energy: -572.256 where: short stacking energy: -258.744 Base-Backbone interact. energy: -0.675 local terms energy: -270.317835 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -78.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -816.408946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.408946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.408946 (E_RNA) where: Base-Base interactions energy: -582.091 where: short stacking energy: -222.628 Base-Backbone interact. energy: -2.818 local terms energy: -231.499965 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -64.014 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -764.015525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.015525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.015525 (E_RNA) where: Base-Base interactions energy: -521.906 where: short stacking energy: -219.177 Base-Backbone interact. energy: -0.635 local terms energy: -241.474341 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -64.295 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: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -753.410784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.410784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.410784 (E_RNA) where: Base-Base interactions energy: -504.908 where: short stacking energy: -225.278 Base-Backbone interact. energy: -1.519 local terms energy: -246.982997 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -34.057 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: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -714.931480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.931480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.931480 (E_RNA) where: Base-Base interactions energy: -499.611 where: short stacking energy: -209.463 Base-Backbone interact. energy: -0.708 local terms energy: -214.611886 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -654.061106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.061106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.061106 (E_RNA) where: Base-Base interactions energy: -453.259 where: short stacking energy: -203.555 Base-Backbone interact. energy: -0.289 local terms energy: -200.513150 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -29.737 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -520.778816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.778816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.778816 (E_RNA) where: Base-Base interactions energy: -319.289 where: short stacking energy: -147.696 Base-Backbone interact. energy: -1.129 local terms energy: -200.360442 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -448.638840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.638840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.638840 (E_RNA) where: Base-Base interactions energy: -271.291 where: short stacking energy: -121.330 Base-Backbone interact. energy: 0.684 local terms energy: -178.031875 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -370.664436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.664436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.664436 (E_RNA) where: Base-Base interactions energy: -200.720 where: short stacking energy: -96.584 Base-Backbone interact. energy: 2.166 local terms energy: -172.111000 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -29.109 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -202.994729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.994729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.994729 (E_RNA) where: Base-Base interactions energy: -66.335 where: short stacking energy: -60.474 Base-Backbone interact. energy: -1.091 local terms energy: -135.568552 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -5.709 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -828.358668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.358668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.358668 (E_RNA) where: Base-Base interactions energy: -564.024 where: short stacking energy: -253.746 Base-Backbone interact. energy: -0.674 local terms energy: -263.660255 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -74.490 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -819.945914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.945914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.945914 (E_RNA) where: Base-Base interactions energy: -576.298 where: short stacking energy: -231.396 Base-Backbone interact. energy: -1.775 local terms energy: -241.872431 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -777.383690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.383690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.383690 (E_RNA) where: Base-Base interactions energy: -515.213 where: short stacking energy: -223.470 Base-Backbone interact. energy: -2.183 local terms energy: -259.987484 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -739.825225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.825225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.825225 (E_RNA) where: Base-Base interactions energy: -517.133 where: short stacking energy: -223.838 Base-Backbone interact. energy: 0.886 local terms energy: -223.578242 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -64.865 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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -729.225958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.225958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.225958 (E_RNA) where: Base-Base interactions energy: -510.910 where: short stacking energy: -204.670 Base-Backbone interact. energy: -0.801 local terms energy: -217.514981 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -672.514956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.514956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.514956 (E_RNA) where: Base-Base interactions energy: -452.959 where: short stacking energy: -187.444 Base-Backbone interact. energy: -1.216 local terms energy: -218.340017 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -33.597 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -481.851628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.851628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.851628 (E_RNA) where: Base-Base interactions energy: -298.075 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.917 local terms energy: -182.859538 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -30.848 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: 347 Temperature: 1.250000 Total energy: -456.489461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.489461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.489461 (E_RNA) where: Base-Base interactions energy: -294.605 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.403 local terms energy: -161.481813 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -393.642090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.642090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.642090 (E_RNA) where: Base-Base interactions energy: -219.405 where: short stacking energy: -128.732 Base-Backbone interact. energy: -0.571 local terms energy: -173.665705 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -224.706752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.706752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.706752 (E_RNA) where: Base-Base interactions energy: -102.285 where: short stacking energy: -82.698 Base-Backbone interact. energy: 0.653 local terms energy: -123.074591 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -15.461 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -835.157157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.157157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.157157 (E_RNA) where: Base-Base interactions energy: -554.702 where: short stacking energy: -251.236 Base-Backbone interact. energy: -0.168 local terms energy: -280.287274 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -82.835 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: 348 Temperature: 0.950000 Total energy: -812.396576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.396576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.396576 (E_RNA) where: Base-Base interactions energy: -585.244 where: short stacking energy: -227.794 Base-Backbone interact. energy: 0.129 local terms energy: -227.281847 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -741.708398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.708398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.708398 (E_RNA) where: Base-Base interactions energy: -510.486 where: short stacking energy: -228.961 Base-Backbone interact. energy: -0.404 local terms energy: -230.818376 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -747.690163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.690163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.690163 (E_RNA) where: Base-Base interactions energy: -519.489 where: short stacking energy: -220.835 Base-Backbone interact. energy: -1.264 local terms energy: -226.937053 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -54.419 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -654.807162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.807162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.807162 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -181.103 Base-Backbone interact. energy: -2.425 local terms energy: -223.629800 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -651.142609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.142609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.142609 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -199.651 Base-Backbone interact. energy: -1.539 local terms energy: -210.235749 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -510.923659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.923659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.923659 (E_RNA) where: Base-Base interactions energy: -313.664 where: short stacking energy: -168.688 Base-Backbone interact. energy: 1.440 local terms energy: -198.699524 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -39.335 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -500.047167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.047167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.047167 (E_RNA) where: Base-Base interactions energy: -319.851 where: short stacking energy: -147.817 Base-Backbone interact. energy: 1.909 local terms energy: -182.105612 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -348.924194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.924194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.924194 (E_RNA) where: Base-Base interactions energy: -187.672 where: short stacking energy: -99.330 Base-Backbone interact. energy: -0.418 local terms energy: -160.833247 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -11.405 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: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -211.109307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.109307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.109307 (E_RNA) where: Base-Base interactions energy: -82.697 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.149 local terms energy: -128.263633 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -827.880373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.880373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.880373 (E_RNA) where: Base-Base interactions energy: -559.696 where: short stacking energy: -245.494 Base-Backbone interact. energy: -1.557 local terms energy: -266.627685 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -809.284789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.284789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.284789 (E_RNA) where: Base-Base interactions energy: -573.492 where: short stacking energy: -220.481 Base-Backbone interact. energy: -0.549 local terms energy: -235.244086 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -60.551 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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -754.940048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.940048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.940048 (E_RNA) where: Base-Base interactions energy: -522.300 where: short stacking energy: -237.212 Base-Backbone interact. energy: 0.822 local terms energy: -233.461682 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -738.932300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.932300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.932300 (E_RNA) where: Base-Base interactions energy: -505.260 where: short stacking energy: -215.287 Base-Backbone interact. energy: -1.498 local terms energy: -232.174602 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -61.027 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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -650.000183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.000183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.000183 (E_RNA) where: Base-Base interactions energy: -442.786 where: short stacking energy: -177.127 Base-Backbone interact. energy: -1.511 local terms energy: -205.703479 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -667.094286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.094286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.094286 (E_RNA) where: Base-Base interactions energy: -457.272 where: short stacking energy: -196.492 Base-Backbone interact. energy: 0.490 local terms energy: -210.312030 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -51.957 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -491.881425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.881425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881425 (E_RNA) where: Base-Base interactions energy: -311.105 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.202 local terms energy: -180.574399 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -39.958 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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -496.664981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.664981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.664981 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -156.328 Base-Backbone interact. energy: 0.589 local terms energy: -176.961013 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -34.197 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: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -396.383033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.383033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.383033 (E_RNA) where: Base-Base interactions energy: -245.181 where: short stacking energy: -117.094 Base-Backbone interact. energy: -0.704 local terms energy: -150.498213 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -19.371 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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -229.484680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.484680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.484680 (E_RNA) where: Base-Base interactions energy: -71.150 where: short stacking energy: -60.351 Base-Backbone interact. energy: 0.379 local terms energy: -158.713195 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: 1.050 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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -832.191741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.191741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.191741 (E_RNA) where: Base-Base interactions energy: -589.745 where: short stacking energy: -238.639 Base-Backbone interact. energy: -1.227 local terms energy: -241.219259 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -33.281 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: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -814.554028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.554028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.554028 (E_RNA) where: Base-Base interactions energy: -559.019 where: short stacking energy: -240.411 Base-Backbone interact. energy: -1.545 local terms energy: -253.990335 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -764.701394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.701394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.701394 (E_RNA) where: Base-Base interactions energy: -526.053 where: short stacking energy: -214.145 Base-Backbone interact. energy: -0.915 local terms energy: -237.732918 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -59.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -736.143921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.143921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.143921 (E_RNA) where: Base-Base interactions energy: -494.536 where: short stacking energy: -202.939 Base-Backbone interact. energy: 0.118 local terms energy: -241.725693 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -702.369998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.369998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.369998 (E_RNA) where: Base-Base interactions energy: -472.022 where: short stacking energy: -196.745 Base-Backbone interact. energy: -3.168 local terms energy: -227.179824 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -654.773590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.773590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.773590 (E_RNA) where: Base-Base interactions energy: -450.793 where: short stacking energy: -198.565 Base-Backbone interact. energy: -0.671 local terms energy: -203.309148 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -507.677648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.677648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.677648 (E_RNA) where: Base-Base interactions energy: -312.374 where: short stacking energy: -156.543 Base-Backbone interact. energy: 1.464 local terms energy: -196.767354 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -37.511 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -458.314360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.314360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.314360 (E_RNA) where: Base-Base interactions energy: -261.266 where: short stacking energy: -132.112 Base-Backbone interact. energy: -1.638 local terms energy: -195.410305 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -31.110 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: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -405.239881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.239881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.239881 (E_RNA) where: Base-Base interactions energy: -230.526 where: short stacking energy: -107.417 Base-Backbone interact. energy: 3.852 local terms energy: -178.565709 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -235.019702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.019702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.019702 (E_RNA) where: Base-Base interactions energy: -99.960 where: short stacking energy: -70.109 Base-Backbone interact. energy: -1.558 local terms energy: -133.501708 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -5.357 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: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -836.444658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.444658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.444658 (E_RNA) where: Base-Base interactions energy: -609.453 where: short stacking energy: -236.489 Base-Backbone interact. energy: -0.629 local terms energy: -226.362333 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -62.143 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -800.329718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.329718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.329718 (E_RNA) where: Base-Base interactions energy: -532.009 where: short stacking energy: -225.936 Base-Backbone interact. energy: -0.280 local terms energy: -268.040475 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -788.554652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.554652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.554652 (E_RNA) where: Base-Base interactions energy: -537.368 where: short stacking energy: -228.421 Base-Backbone interact. energy: -1.224 local terms energy: -249.962212 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -712.452254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.452254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.452254 (E_RNA) where: Base-Base interactions energy: -494.092 where: short stacking energy: -194.236 Base-Backbone interact. energy: -1.195 local terms energy: -217.165407 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -714.376778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.376778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.376778 (E_RNA) where: Base-Base interactions energy: -491.054 where: short stacking energy: -193.563 Base-Backbone interact. energy: 0.836 local terms energy: -224.158801 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -52.290 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: 351 Temperature: 1.150000 Total energy: -650.816670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.816670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.816670 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -175.277 Base-Backbone interact. energy: -1.205 local terms energy: -209.881818 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -548.765298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.765298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.765298 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -160.947 Base-Backbone interact. energy: 0.081 local terms energy: -188.465732 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -32.127 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -400.847273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.847273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.847273 (E_RNA) where: Base-Base interactions energy: -219.946 where: short stacking energy: -111.756 Base-Backbone interact. energy: 1.508 local terms energy: -182.408977 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -20.826 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: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -473.396446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.396446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.396446 (E_RNA) where: Base-Base interactions energy: -283.810 where: short stacking energy: -142.018 Base-Backbone interact. energy: 0.631 local terms energy: -190.216799 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -36.531 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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -200.030497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.030497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.030497 (E_RNA) where: Base-Base interactions energy: -63.187 where: short stacking energy: -54.729 Base-Backbone interact. energy: 1.095 local terms energy: -137.938906 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: 7.420 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -820.783631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.783631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.783631 (E_RNA) where: Base-Base interactions energy: -557.690 where: short stacking energy: -234.541 Base-Backbone interact. energy: -1.145 local terms energy: -261.948529 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -815.279846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.279846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.279846 (E_RNA) where: Base-Base interactions energy: -571.094 where: short stacking energy: -217.902 Base-Backbone interact. energy: -0.446 local terms energy: -243.740079 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -32.558 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -774.497241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.497241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.497241 (E_RNA) where: Base-Base interactions energy: -525.716 where: short stacking energy: -234.157 Base-Backbone interact. energy: -0.257 local terms energy: -248.524746 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -711.563782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.563782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.563782 (E_RNA) where: Base-Base interactions energy: -496.326 where: short stacking energy: -199.613 Base-Backbone interact. energy: -0.719 local terms energy: -214.518077 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -48.230 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: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -721.660588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.660588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.660588 (E_RNA) where: Base-Base interactions energy: -507.866 where: short stacking energy: -206.350 Base-Backbone interact. energy: -2.554 local terms energy: -211.240089 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -629.493193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.493193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.493193 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -180.056 Base-Backbone interact. energy: -1.151 local terms energy: -202.249530 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -44.214 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -542.630047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.630047 (E_RNA) where: Base-Base interactions energy: -339.931 where: short stacking energy: -157.168 Base-Backbone interact. energy: 0.825 local terms energy: -203.524097 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -37.716 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: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -392.113138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.113138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.113138 (E_RNA) where: Base-Base interactions energy: -226.873 where: short stacking energy: -131.037 Base-Backbone interact. energy: -1.514 local terms energy: -163.726132 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -20.187 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -440.322652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.322652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.322652 (E_RNA) where: Base-Base interactions energy: -276.240 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.535 local terms energy: -163.547846 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -33.837 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: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -209.116345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.116345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.116345 (E_RNA) where: Base-Base interactions energy: -62.864 where: short stacking energy: -53.795 Base-Backbone interact. energy: 0.785 local terms energy: -147.038015 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -26.959 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -813.349360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.349360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.349360 (E_RNA) where: Base-Base interactions energy: -556.108 where: short stacking energy: -238.690 Base-Backbone interact. energy: -2.520 local terms energy: -254.721093 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -818.420919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.420919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.420919 (E_RNA) where: Base-Base interactions energy: -577.413 where: short stacking energy: -217.293 Base-Backbone interact. energy: -1.244 local terms energy: -239.763443 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -62.739 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -771.049916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.049916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.049916 (E_RNA) where: Base-Base interactions energy: -520.747 where: short stacking energy: -228.399 Base-Backbone interact. energy: -0.624 local terms energy: -249.679501 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -66.782 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -712.817968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.817968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.817968 (E_RNA) where: Base-Base interactions energy: -490.958 where: short stacking energy: -219.252 Base-Backbone interact. energy: -1.852 local terms energy: -220.008467 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -56.417 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -710.194109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.194109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.194109 (E_RNA) where: Base-Base interactions energy: -479.031 where: short stacking energy: -205.510 Base-Backbone interact. energy: -0.586 local terms energy: -230.576498 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -63.172 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -661.963068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.963068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.963068 (E_RNA) where: Base-Base interactions energy: -442.898 where: short stacking energy: -185.816 Base-Backbone interact. energy: -0.249 local terms energy: -218.815958 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -538.653411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.653411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.653411 (E_RNA) where: Base-Base interactions energy: -331.085 where: short stacking energy: -153.048 Base-Backbone interact. energy: -1.277 local terms energy: -206.291588 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -42.112 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -423.909825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.909825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.909825 (E_RNA) where: Base-Base interactions energy: -244.015 where: short stacking energy: -124.110 Base-Backbone interact. energy: -0.543 local terms energy: -179.351419 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -21.785 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -334.133354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.133354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.133354 (E_RNA) where: Base-Base interactions energy: -189.614 where: short stacking energy: -103.126 Base-Backbone interact. energy: -0.822 local terms energy: -143.697590 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -239.269951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.269951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.269951 (E_RNA) where: Base-Base interactions energy: -114.523 where: short stacking energy: -69.539 Base-Backbone interact. energy: -0.564 local terms energy: -124.183368 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -2.360 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: 354 Temperature: 0.900000 Total energy: -843.196224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.196224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.196224 (E_RNA) where: Base-Base interactions energy: -604.267 where: short stacking energy: -238.094 Base-Backbone interact. energy: -1.346 local terms energy: -237.584117 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -68.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -805.701499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.701499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.701499 (E_RNA) where: Base-Base interactions energy: -538.051 where: short stacking energy: -230.811 Base-Backbone interact. energy: -1.439 local terms energy: -266.210659 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -70.396 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -777.415103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.415103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.415103 (E_RNA) where: Base-Base interactions energy: -527.149 where: short stacking energy: -224.958 Base-Backbone interact. energy: -0.419 local terms energy: -249.847169 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -64.241 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -723.124920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.124920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.124920 (E_RNA) where: Base-Base interactions energy: -483.059 where: short stacking energy: -224.135 Base-Backbone interact. energy: -1.683 local terms energy: -238.382092 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -692.323160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.323160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.323160 (E_RNA) where: Base-Base interactions energy: -466.836 where: short stacking energy: -200.716 Base-Backbone interact. energy: -2.149 local terms energy: -223.338869 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -51.531 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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -634.678179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.678179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.678179 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -183.820 Base-Backbone interact. energy: -0.880 local terms energy: -213.211465 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -43.974 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: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -580.352085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.352085 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.765 local terms energy: -192.665545 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -41.183 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: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -403.773159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.773159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.773159 (E_RNA) where: Base-Base interactions energy: -239.289 where: short stacking energy: -107.783 Base-Backbone interact. energy: 0.548 local terms energy: -165.032335 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -325.740306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.740306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.740306 (E_RNA) where: Base-Base interactions energy: -175.948 where: short stacking energy: -74.352 Base-Backbone interact. energy: -0.487 local terms energy: -149.305517 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -218.414003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.414003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.414003 (E_RNA) where: Base-Base interactions energy: -76.125 where: short stacking energy: -70.572 Base-Backbone interact. energy: -1.537 local terms energy: -140.751791 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: 0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -838.818551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.818551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.818551 (E_RNA) where: Base-Base interactions energy: -579.768 where: short stacking energy: -243.658 Base-Backbone interact. energy: -2.706 local terms energy: -256.343875 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -814.747523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.747523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.747523 (E_RNA) where: Base-Base interactions energy: -537.240 where: short stacking energy: -227.800 Base-Backbone interact. energy: -1.678 local terms energy: -275.829940 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -73.440 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -782.154164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.154164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.154164 (E_RNA) where: Base-Base interactions energy: -543.935 where: short stacking energy: -250.646 Base-Backbone interact. energy: -0.928 local terms energy: -237.291132 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -713.356459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.356459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.356459 (E_RNA) where: Base-Base interactions energy: -480.108 where: short stacking energy: -187.855 Base-Backbone interact. energy: -1.690 local terms energy: -231.558675 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -51.316 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -723.943938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.943938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.943938 (E_RNA) where: Base-Base interactions energy: -483.813 where: short stacking energy: -204.211 Base-Backbone interact. energy: -2.578 local terms energy: -237.553299 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -648.365929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.365929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.365929 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -189.675 Base-Backbone interact. energy: -0.622 local terms energy: -213.785582 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -595.172505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172505 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -170.284 Base-Backbone interact. energy: -1.177 local terms energy: -211.407246 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -443.888087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.888087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.888087 (E_RNA) where: Base-Base interactions energy: -261.195 where: short stacking energy: -130.010 Base-Backbone interact. energy: -1.779 local terms energy: -180.914279 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -348.881541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.881541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.881541 (E_RNA) where: Base-Base interactions energy: -193.853 where: short stacking energy: -102.506 Base-Backbone interact. energy: -1.484 local terms energy: -153.545208 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -15.823 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -202.168734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.168734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.168734 (E_RNA) where: Base-Base interactions energy: -78.741 where: short stacking energy: -63.782 Base-Backbone interact. energy: 0.504 local terms energy: -123.931985 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: 2.579 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -845.249603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.249603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.249603 (E_RNA) where: Base-Base interactions energy: -591.837 where: short stacking energy: -241.738 Base-Backbone interact. energy: -1.666 local terms energy: -251.747001 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -69.016 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: 356 Temperature: 0.950000 Total energy: -805.996112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.996112 (E_RNA) where: Base-Base interactions energy: -555.028 where: short stacking energy: -239.888 Base-Backbone interact. energy: -1.089 local terms energy: -249.879297 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -71.087 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -781.230800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.230800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.230800 (E_RNA) where: Base-Base interactions energy: -543.757 where: short stacking energy: -233.157 Base-Backbone interact. energy: -2.325 local terms energy: -235.148376 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -34.363 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: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -716.201087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.201087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.201087 (E_RNA) where: Base-Base interactions energy: -486.968 where: short stacking energy: -201.282 Base-Backbone interact. energy: -1.637 local terms energy: -227.596049 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -696.564166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.564166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.564166 (E_RNA) where: Base-Base interactions energy: -469.368 where: short stacking energy: -204.733 Base-Backbone interact. energy: 1.186 local terms energy: -228.382588 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -655.890540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.890540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.890540 (E_RNA) where: Base-Base interactions energy: -450.374 where: short stacking energy: -195.568 Base-Backbone interact. energy: -1.795 local terms energy: -203.720829 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -470.129426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.129426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.129426 (E_RNA) where: Base-Base interactions energy: -278.296 where: short stacking energy: -122.798 Base-Backbone interact. energy: 0.472 local terms energy: -192.305260 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -16.752 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -539.935712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.935712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.935712 (E_RNA) where: Base-Base interactions energy: -355.810 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.607 local terms energy: -183.518757 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -341.235670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.235670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.235670 (E_RNA) where: Base-Base interactions energy: -198.146 where: short stacking energy: -110.089 Base-Backbone interact. energy: -0.306 local terms energy: -142.784083 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -22.767 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -218.290356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.290356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.290356 (E_RNA) where: Base-Base interactions energy: -90.575 where: short stacking energy: -60.179 Base-Backbone interact. energy: 0.032 local terms energy: -127.747994 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: 1.962 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: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -842.946595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.946595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.946595 (E_RNA) where: Base-Base interactions energy: -583.079 where: short stacking energy: -238.879 Base-Backbone interact. energy: -1.592 local terms energy: -258.275431 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -813.253072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.253072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.253072 (E_RNA) where: Base-Base interactions energy: -567.184 where: short stacking energy: -245.936 Base-Backbone interact. energy: 0.781 local terms energy: -246.850093 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -69.247 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: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -767.827344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.827344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.827344 (E_RNA) where: Base-Base interactions energy: -527.964 where: short stacking energy: -227.465 Base-Backbone interact. energy: -1.446 local terms energy: -238.418072 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -709.586801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.586801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.586801 (E_RNA) where: Base-Base interactions energy: -472.702 where: short stacking energy: -215.791 Base-Backbone interact. energy: -1.113 local terms energy: -235.771522 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -671.890774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.890774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.890774 (E_RNA) where: Base-Base interactions energy: -452.410 where: short stacking energy: -185.608 Base-Backbone interact. energy: -1.392 local terms energy: -218.088648 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -652.139048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.139048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.139048 (E_RNA) where: Base-Base interactions energy: -452.974 where: short stacking energy: -196.003 Base-Backbone interact. energy: -0.921 local terms energy: -198.243981 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -474.041927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.041927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041927 (E_RNA) where: Base-Base interactions energy: -289.101 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.414 local terms energy: -184.526923 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -34.697 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: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -502.685548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.685548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.685548 (E_RNA) where: Base-Base interactions energy: -313.853 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.932 local terms energy: -187.899935 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -341.206482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.206482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.206482 (E_RNA) where: Base-Base interactions energy: -197.415 where: short stacking energy: -104.435 Base-Backbone interact. energy: -0.222 local terms energy: -143.569450 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -12.770 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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -216.420648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.420648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.420648 (E_RNA) where: Base-Base interactions energy: -63.664 where: short stacking energy: -50.424 Base-Backbone interact. energy: -0.821 local terms energy: -151.935635 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -842.144462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.144462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.144462 (E_RNA) where: Base-Base interactions energy: -593.665 where: short stacking energy: -244.422 Base-Backbone interact. energy: -1.771 local terms energy: -246.708798 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -67.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -818.369528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.369528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.369528 (E_RNA) where: Base-Base interactions energy: -561.756 where: short stacking energy: -242.741 Base-Backbone interact. energy: -0.413 local terms energy: -256.200450 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -73.600 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -771.623053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.623053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.623053 (E_RNA) where: Base-Base interactions energy: -534.479 where: short stacking energy: -238.526 Base-Backbone interact. energy: -0.250 local terms energy: -236.894304 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -721.792672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.792672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.792672 (E_RNA) where: Base-Base interactions energy: -493.907 where: short stacking energy: -210.619 Base-Backbone interact. energy: -0.806 local terms energy: -227.079356 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -675.704537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.704537 (E_RNA) where: Base-Base interactions energy: -458.994 where: short stacking energy: -200.088 Base-Backbone interact. energy: -1.111 local terms energy: -215.599722 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -51.647 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: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -661.643628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.643628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.643628 (E_RNA) where: Base-Base interactions energy: -451.345 where: short stacking energy: -184.131 Base-Backbone interact. energy: 1.492 local terms energy: -211.790680 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -479.565806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.565806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.565806 (E_RNA) where: Base-Base interactions energy: -291.556 where: short stacking energy: -139.867 Base-Backbone interact. energy: -0.405 local terms energy: -187.603944 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -463.719841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.719841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.719841 (E_RNA) where: Base-Base interactions energy: -267.915 where: short stacking energy: -135.350 Base-Backbone interact. energy: -1.114 local terms energy: -194.690265 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -30.256 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -215.367386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.367386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.367386 (E_RNA) where: Base-Base interactions energy: -76.010 where: short stacking energy: -69.416 Base-Backbone interact. energy: -0.772 local terms energy: -138.585413 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -334.477525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.477525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.477525 (E_RNA) where: Base-Base interactions energy: -176.850 where: short stacking energy: -99.789 Base-Backbone interact. energy: 2.308 local terms energy: -159.935191 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -838.221670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.221670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.221670 (E_RNA) where: Base-Base interactions energy: -597.017 where: short stacking energy: -253.750 Base-Backbone interact. energy: -0.504 local terms energy: -240.700764 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -65.348 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: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -815.553590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.553590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.553590 (E_RNA) where: Base-Base interactions energy: -551.260 where: short stacking energy: -234.469 Base-Backbone interact. energy: 0.212 local terms energy: -264.506043 where: bonds (distance) C4'-P energy: -60.415 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -70.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -769.532270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.532270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.532270 (E_RNA) where: Base-Base interactions energy: -528.849 where: short stacking energy: -228.857 Base-Backbone interact. energy: 1.780 local terms energy: -242.463788 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -71.291 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -714.231410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.231410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.231410 (E_RNA) where: Base-Base interactions energy: -492.302 where: short stacking energy: -201.455 Base-Backbone interact. energy: 2.358 local terms energy: -224.287415 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -55.787 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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -678.820488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.820488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.820488 (E_RNA) where: Base-Base interactions energy: -456.640 where: short stacking energy: -198.141 Base-Backbone interact. energy: -1.625 local terms energy: -220.555189 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -693.517411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.517411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.517411 (E_RNA) where: Base-Base interactions energy: -490.433 where: short stacking energy: -198.798 Base-Backbone interact. energy: -0.355 local terms energy: -202.729309 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -516.402478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.402478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.402478 (E_RNA) where: Base-Base interactions energy: -314.342 where: short stacking energy: -154.444 Base-Backbone interact. energy: -1.474 local terms energy: -200.586323 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -36.520 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: 359 Temperature: 1.250000 Total energy: -441.516311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.516311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.516311 (E_RNA) where: Base-Base interactions energy: -257.144 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.334 local terms energy: -184.039076 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -28.987 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -216.683938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.683938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.683938 (E_RNA) where: Base-Base interactions energy: -72.558 where: short stacking energy: -62.492 Base-Backbone interact. energy: 0.264 local terms energy: -144.389669 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: 9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -331.480038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.480038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.480038 (E_RNA) where: Base-Base interactions energy: -164.932 where: short stacking energy: -74.594 Base-Backbone interact. energy: 0.822 local terms energy: -167.370057 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -829.676873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.676873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.676873 (E_RNA) where: Base-Base interactions energy: -573.367 where: short stacking energy: -253.755 Base-Backbone interact. energy: 1.389 local terms energy: -257.698657 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -44.663 tors. eta vs tors. theta energy: -74.194 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: 360 Temperature: 0.950000 Total energy: -819.365088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.365088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.365088 (E_RNA) where: Base-Base interactions energy: -585.512 where: short stacking energy: -238.376 Base-Backbone interact. energy: -0.132 local terms energy: -233.720606 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -62.187 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: 360 Temperature: 1.000000 Total energy: -781.398839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.398839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.398839 (E_RNA) where: Base-Base interactions energy: -548.319 where: short stacking energy: -235.467 Base-Backbone interact. energy: -1.394 local terms energy: -231.686696 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -65.087 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -722.039986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.039986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.039986 (E_RNA) where: Base-Base interactions energy: -495.100 where: short stacking energy: -189.634 Base-Backbone interact. energy: -1.138 local terms energy: -225.802202 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -702.900097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.900097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.900097 (E_RNA) where: Base-Base interactions energy: -492.455 where: short stacking energy: -205.294 Base-Backbone interact. energy: -1.328 local terms energy: -209.117087 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -641.247513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.247513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.247513 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -190.567 Base-Backbone interact. energy: 0.058 local terms energy: -202.693938 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -512.482945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.482945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.482945 (E_RNA) where: Base-Base interactions energy: -324.050 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.925 local terms energy: -187.507968 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -24.116 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -420.933911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.933911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.933911 (E_RNA) where: Base-Base interactions energy: -259.807 where: short stacking energy: -135.172 Base-Backbone interact. energy: -1.240 local terms energy: -159.887588 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -18.085 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -321.862712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.862712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.862712 (E_RNA) where: Base-Base interactions energy: -175.083 where: short stacking energy: -93.183 Base-Backbone interact. energy: -1.774 local terms energy: -145.005907 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -226.078602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.078602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.078602 (E_RNA) where: Base-Base interactions energy: -89.096 where: short stacking energy: -57.063 Base-Backbone interact. energy: 6.761 local terms energy: -143.743079 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -8.207 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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -829.800222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.800222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.800222 (E_RNA) where: Base-Base interactions energy: -568.854 where: short stacking energy: -260.849 Base-Backbone interact. energy: -0.719 local terms energy: -260.227915 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -71.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -822.697943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.697943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.697943 (E_RNA) where: Base-Base interactions energy: -577.109 where: short stacking energy: -241.409 Base-Backbone interact. energy: -0.077 local terms energy: -245.512378 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -60.126 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -788.848454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.848454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.848454 (E_RNA) where: Base-Base interactions energy: -531.805 where: short stacking energy: -247.218 Base-Backbone interact. energy: -0.909 local terms energy: -256.134888 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -75.761 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -740.228388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.228388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.228388 (E_RNA) where: Base-Base interactions energy: -495.810 where: short stacking energy: -206.825 Base-Backbone interact. energy: -1.321 local terms energy: -243.097235 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -687.269174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.269174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.269174 (E_RNA) where: Base-Base interactions energy: -461.305 where: short stacking energy: -190.624 Base-Backbone interact. energy: 0.836 local terms energy: -226.800159 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -608.247998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.247998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.247998 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -180.925 Base-Backbone interact. energy: -1.873 local terms energy: -199.658990 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -38.506 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: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -492.942063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.942063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.942063 (E_RNA) where: Base-Base interactions energy: -298.956 where: short stacking energy: -143.438 Base-Backbone interact. energy: -1.913 local terms energy: -192.072588 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -28.037 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -424.400829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.400829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.400829 (E_RNA) where: Base-Base interactions energy: -241.806 where: short stacking energy: -118.846 Base-Backbone interact. energy: 6.614 local terms energy: -189.209278 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -24.238 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: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -315.554754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.554754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.554754 (E_RNA) where: Base-Base interactions energy: -173.318 where: short stacking energy: -86.388 Base-Backbone interact. energy: 3.453 local terms energy: -145.689865 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -214.357728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.357728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.357728 (E_RNA) where: Base-Base interactions energy: -79.135 where: short stacking energy: -62.467 Base-Backbone interact. energy: 7.304 local terms energy: -142.527346 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: 5.928 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: 362 Temperature: 0.900000 Total energy: -837.986059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.986059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.986059 (E_RNA) where: Base-Base interactions energy: -581.630 where: short stacking energy: -240.011 Base-Backbone interact. energy: -0.179 local terms energy: -256.176811 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -63.264 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -803.163241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.163241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.163241 (E_RNA) where: Base-Base interactions energy: -554.902 where: short stacking energy: -246.704 Base-Backbone interact. energy: 0.863 local terms energy: -249.124543 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -772.378516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.378516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.378516 (E_RNA) where: Base-Base interactions energy: -518.037 where: short stacking energy: -218.565 Base-Backbone interact. energy: -0.479 local terms energy: -253.861894 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -64.268 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -728.401020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.401020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.401020 (E_RNA) where: Base-Base interactions energy: -481.420 where: short stacking energy: -194.758 Base-Backbone interact. energy: -0.791 local terms energy: -246.189688 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -57.846 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: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -697.242417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.242417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.242417 (E_RNA) where: Base-Base interactions energy: -468.732 where: short stacking energy: -188.688 Base-Backbone interact. energy: -0.433 local terms energy: -228.077567 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -51.327 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: 362 Temperature: 1.150000 Total energy: -585.520285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.520285 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -168.994 Base-Backbone interact. energy: 1.835 local terms energy: -193.895021 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -31.565 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: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -510.755428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.755428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.755428 (E_RNA) where: Base-Base interactions energy: -318.645 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.701 local terms energy: -191.409499 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -435.509626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.509626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.509626 (E_RNA) where: Base-Base interactions energy: -260.753 where: short stacking energy: -131.127 Base-Backbone interact. energy: 1.260 local terms energy: -176.016608 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -320.138841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.138841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.138841 (E_RNA) where: Base-Base interactions energy: -174.704 where: short stacking energy: -94.007 Base-Backbone interact. energy: 2.550 local terms energy: -147.985104 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -194.590284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.590284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.590284 (E_RNA) where: Base-Base interactions energy: -66.708 where: short stacking energy: -58.271 Base-Backbone interact. energy: -1.966 local terms energy: -125.916906 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: 7.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -823.713465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.713465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.713465 (E_RNA) where: Base-Base interactions energy: -570.494 where: short stacking energy: -237.419 Base-Backbone interact. energy: -0.170 local terms energy: -253.049453 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -67.208 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -810.606451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.606451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.606451 (E_RNA) where: Base-Base interactions energy: -550.337 where: short stacking energy: -246.006 Base-Backbone interact. energy: 0.090 local terms energy: -260.359942 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -767.961649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.961649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.961649 (E_RNA) where: Base-Base interactions energy: -514.912 where: short stacking energy: -224.952 Base-Backbone interact. energy: -0.755 local terms energy: -252.295241 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -66.837 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: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -723.540187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.540187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.540187 (E_RNA) where: Base-Base interactions energy: -483.651 where: short stacking energy: -218.070 Base-Backbone interact. energy: -1.558 local terms energy: -238.331306 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -53.595 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: 363 Temperature: 1.100000 Total energy: -679.201475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.201475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.201475 (E_RNA) where: Base-Base interactions energy: -470.152 where: short stacking energy: -187.775 Base-Backbone interact. energy: -0.982 local terms energy: -208.066996 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -52.539 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -601.025736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.025736 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -170.203 Base-Backbone interact. energy: 0.443 local terms energy: -202.693290 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -33.454 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -458.990976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.990976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.990976 (E_RNA) where: Base-Base interactions energy: -274.013 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.252 local terms energy: -184.726024 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -418.583986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.583986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.583986 (E_RNA) where: Base-Base interactions energy: -258.711 where: short stacking energy: -107.186 Base-Backbone interact. energy: -0.062 local terms energy: -159.811556 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -4.526 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: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -314.042267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.042267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.042267 (E_RNA) where: Base-Base interactions energy: -149.916 where: short stacking energy: -82.214 Base-Backbone interact. energy: 2.595 local terms energy: -166.721159 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -211.119756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.119756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.119756 (E_RNA) where: Base-Base interactions energy: -99.782 where: short stacking energy: -59.117 Base-Backbone interact. energy: 3.829 local terms energy: -115.166776 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: 5.555 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -829.072070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.072070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.072070 (E_RNA) where: Base-Base interactions energy: -565.561 where: short stacking energy: -246.543 Base-Backbone interact. energy: 0.738 local terms energy: -264.248954 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -37.391 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -809.442314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.442314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.442314 (E_RNA) where: Base-Base interactions energy: -557.133 where: short stacking energy: -228.087 Base-Backbone interact. energy: -0.924 local terms energy: -251.385277 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -753.333375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.333375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.333375 (E_RNA) where: Base-Base interactions energy: -519.609 where: short stacking energy: -225.710 Base-Backbone interact. energy: 0.266 local terms energy: -233.989951 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -63.749 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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -761.324226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.324226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.324226 (E_RNA) where: Base-Base interactions energy: -524.702 where: short stacking energy: -236.812 Base-Backbone interact. energy: -1.308 local terms energy: -235.314655 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -692.307951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.307951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.307951 (E_RNA) where: Base-Base interactions energy: -466.548 where: short stacking energy: -191.900 Base-Backbone interact. energy: -1.564 local terms energy: -224.195529 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -56.686 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: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -626.820638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.820638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.820638 (E_RNA) where: Base-Base interactions energy: -436.679 where: short stacking energy: -186.876 Base-Backbone interact. energy: 1.190 local terms energy: -191.331312 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -481.848614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.848614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.848614 (E_RNA) where: Base-Base interactions energy: -307.634 where: short stacking energy: -147.399 Base-Backbone interact. energy: -2.034 local terms energy: -172.180875 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -26.127 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: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -512.108227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.108227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.108227 (E_RNA) where: Base-Base interactions energy: -321.769 where: short stacking energy: -154.860 Base-Backbone interact. energy: -2.124 local terms energy: -188.214448 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -325.618201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.618201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.618201 (E_RNA) where: Base-Base interactions energy: -168.729 where: short stacking energy: -84.717 Base-Backbone interact. energy: 0.097 local terms energy: -156.986489 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -13.282 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: 364 Temperature: 1.350000 Total energy: -208.346538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.346538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.346538 (E_RNA) where: Base-Base interactions energy: -77.714 where: short stacking energy: -71.301 Base-Backbone interact. energy: -0.679 local terms energy: -129.953093 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -831.100437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.100437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.100437 (E_RNA) where: Base-Base interactions energy: -569.676 where: short stacking energy: -243.348 Base-Backbone interact. energy: -0.901 local terms energy: -260.523146 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -76.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -776.168328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.168328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.168328 (E_RNA) where: Base-Base interactions energy: -536.505 where: short stacking energy: -223.086 Base-Backbone interact. energy: -1.757 local terms energy: -237.906864 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -62.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -790.577181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.577181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.577181 (E_RNA) where: Base-Base interactions energy: -542.560 where: short stacking energy: -231.065 Base-Backbone interact. energy: -1.495 local terms energy: -246.521629 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -35.026 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: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -752.173527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.173527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.173527 (E_RNA) where: Base-Base interactions energy: -524.055 where: short stacking energy: -204.184 Base-Backbone interact. energy: -2.731 local terms energy: -225.387509 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -694.782423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.782423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.782423 (E_RNA) where: Base-Base interactions energy: -485.804 where: short stacking energy: -207.958 Base-Backbone interact. energy: 0.366 local terms energy: -209.343813 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -56.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -627.729417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.729417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.729417 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -171.717 Base-Backbone interact. energy: 0.817 local terms energy: -200.205961 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -488.722987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.722987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.722987 (E_RNA) where: Base-Base interactions energy: -291.396 where: short stacking energy: -132.041 Base-Backbone interact. energy: -0.918 local terms energy: -196.408573 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -33.446 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -490.672111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.672111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.672111 (E_RNA) where: Base-Base interactions energy: -328.340 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.662 local terms energy: -161.670229 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -375.006637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.006637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.006637 (E_RNA) where: Base-Base interactions energy: -216.524 where: short stacking energy: -115.983 Base-Backbone interact. energy: -1.159 local terms energy: -157.323157 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -227.071785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.071785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.071785 (E_RNA) where: Base-Base interactions energy: -71.769 where: short stacking energy: -69.967 Base-Backbone interact. energy: -0.630 local terms energy: -154.672555 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -830.409221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.409221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.409221 (E_RNA) where: Base-Base interactions energy: -556.812 where: short stacking energy: -253.070 Base-Backbone interact. energy: -0.469 local terms energy: -273.128120 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -76.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -782.018483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.018483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.018483 (E_RNA) where: Base-Base interactions energy: -545.172 where: short stacking energy: -235.440 Base-Backbone interact. energy: -1.127 local terms energy: -235.720039 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -60.098 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: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -778.542581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.542581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.542581 (E_RNA) where: Base-Base interactions energy: -541.771 where: short stacking energy: -225.109 Base-Backbone interact. energy: -2.423 local terms energy: -234.349076 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -749.639621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.639621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.639621 (E_RNA) where: Base-Base interactions energy: -507.724 where: short stacking energy: -207.931 Base-Backbone interact. energy: -0.420 local terms energy: -241.495998 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -59.586 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: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -699.263656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.263656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.263656 (E_RNA) where: Base-Base interactions energy: -488.060 where: short stacking energy: -214.516 Base-Backbone interact. energy: -0.235 local terms energy: -210.968699 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -644.426806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.426806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.426806 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -190.111 Base-Backbone interact. energy: -0.891 local terms energy: -204.589674 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -522.860518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.860518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.860518 (E_RNA) where: Base-Base interactions energy: -329.657 where: short stacking energy: -153.294 Base-Backbone interact. energy: -1.093 local terms energy: -192.110252 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -38.398 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: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -490.200368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.200368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.200368 (E_RNA) where: Base-Base interactions energy: -291.313 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.609 local terms energy: -198.278397 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -36.983 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -343.498308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.498308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.498308 (E_RNA) where: Base-Base interactions energy: -188.910 where: short stacking energy: -99.673 Base-Backbone interact. energy: -0.472 local terms energy: -154.116462 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -209.074439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.074439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.074439 (E_RNA) where: Base-Base interactions energy: -82.449 where: short stacking energy: -71.581 Base-Backbone interact. energy: -0.482 local terms energy: -126.143936 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: 5.485 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -827.769010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.769010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.769010 (E_RNA) where: Base-Base interactions energy: -572.998 where: short stacking energy: -254.744 Base-Backbone interact. energy: -0.889 local terms energy: -253.881758 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -74.232 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: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -813.413991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.413991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.413991 (E_RNA) where: Base-Base interactions energy: -574.172 where: short stacking energy: -224.822 Base-Backbone interact. energy: 0.845 local terms energy: -240.087222 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -62.814 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -762.790474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.790474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.790474 (E_RNA) where: Base-Base interactions energy: -520.805 where: short stacking energy: -216.861 Base-Backbone interact. energy: -1.383 local terms energy: -240.601679 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -67.701 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: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -770.200892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.200892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.200892 (E_RNA) where: Base-Base interactions energy: -518.975 where: short stacking energy: -219.649 Base-Backbone interact. energy: -2.267 local terms energy: -248.958706 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -62.913 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: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -719.913349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.913349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.913349 (E_RNA) where: Base-Base interactions energy: -503.023 where: short stacking energy: -225.570 Base-Backbone interact. energy: -0.812 local terms energy: -216.078614 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -656.437625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.437625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.437625 (E_RNA) where: Base-Base interactions energy: -449.699 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.065 local terms energy: -206.673352 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -28.617 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: 367 Temperature: 1.200000 Total energy: -516.205680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.205680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.205680 (E_RNA) where: Base-Base interactions energy: -309.505 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.518 local terms energy: -206.182956 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -496.567304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.567304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.567304 (E_RNA) where: Base-Base interactions energy: -312.591 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.105 local terms energy: -183.871467 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -37.637 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: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -332.090164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.090164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.090164 (E_RNA) where: Base-Base interactions energy: -198.848 where: short stacking energy: -87.048 Base-Backbone interact. energy: 1.992 local terms energy: -135.234211 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: 3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -212.695354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.695354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.695354 (E_RNA) where: Base-Base interactions energy: -75.512 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.836 local terms energy: -136.346573 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -825.510141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.510141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.510141 (E_RNA) where: Base-Base interactions energy: -579.769 where: short stacking energy: -229.784 Base-Backbone interact. energy: 2.079 local terms energy: -247.819820 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -811.388877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.388877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.388877 (E_RNA) where: Base-Base interactions energy: -556.273 where: short stacking energy: -234.839 Base-Backbone interact. energy: 1.362 local terms energy: -256.477559 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -68.953 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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -767.326844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.326844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.326844 (E_RNA) where: Base-Base interactions energy: -534.882 where: short stacking energy: -227.419 Base-Backbone interact. energy: -1.499 local terms energy: -230.946464 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -65.232 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: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -738.647731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.647731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.647731 (E_RNA) where: Base-Base interactions energy: -508.629 where: short stacking energy: -212.477 Base-Backbone interact. energy: -1.780 local terms energy: -228.238265 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -681.742413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.742413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.742413 (E_RNA) where: Base-Base interactions energy: -448.477 where: short stacking energy: -198.045 Base-Backbone interact. energy: -0.474 local terms energy: -232.791608 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -51.684 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: 368 Temperature: 1.150000 Total energy: -700.274530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.274530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.274530 (E_RNA) where: Base-Base interactions energy: -473.170 where: short stacking energy: -181.025 Base-Backbone interact. energy: -0.828 local terms energy: -226.277031 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -45.564 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -540.121465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.121465 (E_RNA) where: Base-Base interactions energy: -334.988 where: short stacking energy: -147.515 Base-Backbone interact. energy: 0.829 local terms energy: -205.961809 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -32.870 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -490.913386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.913386 (E_RNA) where: Base-Base interactions energy: -334.398 where: short stacking energy: -156.720 Base-Backbone interact. energy: 0.475 local terms energy: -156.990236 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -312.510289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.510289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.510289 (E_RNA) where: Base-Base interactions energy: -155.515 where: short stacking energy: -80.811 Base-Backbone interact. energy: -0.274 local terms energy: -156.721336 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -244.296349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.296349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.296349 (E_RNA) where: Base-Base interactions energy: -121.473 where: short stacking energy: -87.547 Base-Backbone interact. energy: 1.868 local terms energy: -124.691125 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -829.574817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.574817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.574817 (E_RNA) where: Base-Base interactions energy: -581.948 where: short stacking energy: -240.656 Base-Backbone interact. energy: -0.571 local terms energy: -247.055612 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -67.440 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -787.463083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.463083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.463083 (E_RNA) where: Base-Base interactions energy: -541.151 where: short stacking energy: -228.032 Base-Backbone interact. energy: -1.463 local terms energy: -244.848689 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -767.911112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.911112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.911112 (E_RNA) where: Base-Base interactions energy: -530.814 where: short stacking energy: -224.660 Base-Backbone interact. energy: -2.349 local terms energy: -234.748879 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -737.230206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.230206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.230206 (E_RNA) where: Base-Base interactions energy: -504.498 where: short stacking energy: -208.426 Base-Backbone interact. energy: -1.278 local terms energy: -231.454310 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -693.883233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.883233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.883233 (E_RNA) where: Base-Base interactions energy: -491.609 where: short stacking energy: -201.178 Base-Backbone interact. energy: -0.984 local terms energy: -201.289772 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -53.685 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: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -675.907356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.907356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.907356 (E_RNA) where: Base-Base interactions energy: -458.632 where: short stacking energy: -200.372 Base-Backbone interact. energy: 1.408 local terms energy: -218.683897 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -544.425866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.425866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.425866 (E_RNA) where: Base-Base interactions energy: -335.727 where: short stacking energy: -175.185 Base-Backbone interact. energy: -0.691 local terms energy: -208.007249 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -441.153951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.153951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.153951 (E_RNA) where: Base-Base interactions energy: -270.305 where: short stacking energy: -128.388 Base-Backbone interact. energy: 1.033 local terms energy: -171.881969 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -30.405 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: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -343.745966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.745966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.745966 (E_RNA) where: Base-Base interactions energy: -177.148 where: short stacking energy: -89.643 Base-Backbone interact. energy: -1.044 local terms energy: -165.554583 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -14.389 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -211.097710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.097710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.097710 (E_RNA) where: Base-Base interactions energy: -90.373 where: short stacking energy: -81.924 Base-Backbone interact. energy: -1.707 local terms energy: -119.018274 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -827.807939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.807939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.807939 (E_RNA) where: Base-Base interactions energy: -587.968 where: short stacking energy: -231.375 Base-Backbone interact. energy: 0.436 local terms energy: -240.276324 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -40.153 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: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -795.115010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.115010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.115010 (E_RNA) where: Base-Base interactions energy: -536.837 where: short stacking energy: -230.009 Base-Backbone interact. energy: -1.319 local terms energy: -256.958680 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -65.974 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -767.928090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.928090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.928090 (E_RNA) where: Base-Base interactions energy: -516.830 where: short stacking energy: -234.557 Base-Backbone interact. energy: -2.033 local terms energy: -249.065420 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -36.831 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: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -736.214646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.214646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.214646 (E_RNA) where: Base-Base interactions energy: -513.805 where: short stacking energy: -193.585 Base-Backbone interact. energy: -0.197 local terms energy: -222.212362 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -732.666758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.666758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.666758 (E_RNA) where: Base-Base interactions energy: -503.705 where: short stacking energy: -204.534 Base-Backbone interact. energy: -1.092 local terms energy: -227.869112 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -687.155024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.155024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.155024 (E_RNA) where: Base-Base interactions energy: -470.812 where: short stacking energy: -204.096 Base-Backbone interact. energy: -1.576 local terms energy: -214.766954 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -509.685511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.685511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.685511 (E_RNA) where: Base-Base interactions energy: -329.719 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.532 local terms energy: -179.434107 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -399.940083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.940083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.940083 (E_RNA) where: Base-Base interactions energy: -229.105 where: short stacking energy: -98.397 Base-Backbone interact. energy: -1.925 local terms energy: -168.910192 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -13.446 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: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -333.449759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.449759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.449759 (E_RNA) where: Base-Base interactions energy: -177.547 where: short stacking energy: -93.197 Base-Backbone interact. energy: -1.247 local terms energy: -154.656195 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -4.330 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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -221.182171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.182171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.182171 (E_RNA) where: Base-Base interactions energy: -84.025 where: short stacking energy: -52.897 Base-Backbone interact. energy: 2.344 local terms energy: -139.500603 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: 7.754 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -828.382000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.382000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.382000 (E_RNA) where: Base-Base interactions energy: -575.381 where: short stacking energy: -233.181 Base-Backbone interact. energy: -1.001 local terms energy: -252.000499 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -67.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -803.701762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.701762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.701762 (E_RNA) where: Base-Base interactions energy: -560.955 where: short stacking energy: -237.671 Base-Backbone interact. energy: -0.982 local terms energy: -241.764166 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -68.614 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -775.177314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.177314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.177314 (E_RNA) where: Base-Base interactions energy: -537.838 where: short stacking energy: -232.108 Base-Backbone interact. energy: -0.462 local terms energy: -236.877449 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -63.262 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: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -763.028761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.028761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.028761 (E_RNA) where: Base-Base interactions energy: -531.405 where: short stacking energy: -212.986 Base-Backbone interact. energy: -1.011 local terms energy: -230.613131 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -727.664273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.664273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.664273 (E_RNA) where: Base-Base interactions energy: -500.208 where: short stacking energy: -205.210 Base-Backbone interact. energy: -0.182 local terms energy: -227.273828 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -650.354939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.354939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.354939 (E_RNA) where: Base-Base interactions energy: -439.623 where: short stacking energy: -191.532 Base-Backbone interact. energy: -0.766 local terms energy: -209.965574 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -47.904 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -532.541766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.541766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.541766 (E_RNA) where: Base-Base interactions energy: -326.893 where: short stacking energy: -165.124 Base-Backbone interact. energy: -1.370 local terms energy: -204.278713 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -420.147853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.147853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.147853 (E_RNA) where: Base-Base interactions energy: -255.732 where: short stacking energy: -129.864 Base-Backbone interact. energy: -2.385 local terms energy: -162.031080 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -322.447592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.447592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.447592 (E_RNA) where: Base-Base interactions energy: -169.053 where: short stacking energy: -92.346 Base-Backbone interact. energy: -0.132 local terms energy: -153.263394 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -225.263719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.263719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.263719 (E_RNA) where: Base-Base interactions energy: -81.840 where: short stacking energy: -67.330 Base-Backbone interact. energy: -2.027 local terms energy: -141.397003 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -831.484884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.484884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.484884 (E_RNA) where: Base-Base interactions energy: -576.708 where: short stacking energy: -238.340 Base-Backbone interact. energy: -1.360 local terms energy: -253.416213 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -36.197 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: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -841.825518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.825518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.825518 (E_RNA) where: Base-Base interactions energy: -572.443 where: short stacking energy: -250.403 Base-Backbone interact. energy: -1.204 local terms energy: -268.178333 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -76.996 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: 372 Temperature: 1.000000 Total energy: -772.877943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.877943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.877943 (E_RNA) where: Base-Base interactions energy: -533.144 where: short stacking energy: -220.202 Base-Backbone interact. energy: -1.912 local terms energy: -237.822102 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -62.872 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: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -773.583799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.583799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.583799 (E_RNA) where: Base-Base interactions energy: -543.319 where: short stacking energy: -220.518 Base-Backbone interact. energy: -0.696 local terms energy: -229.568136 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -688.690292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.690292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.690292 (E_RNA) where: Base-Base interactions energy: -469.726 where: short stacking energy: -206.177 Base-Backbone interact. energy: -0.893 local terms energy: -218.071920 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -24.054 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: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -716.225168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.225168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.225168 (E_RNA) where: Base-Base interactions energy: -474.254 where: short stacking energy: -204.181 Base-Backbone interact. energy: 0.834 local terms energy: -242.804423 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -62.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -516.422937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.422937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.422937 (E_RNA) where: Base-Base interactions energy: -302.415 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.849 local terms energy: -213.159123 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -449.166395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.166395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.166395 (E_RNA) where: Base-Base interactions energy: -257.138 where: short stacking energy: -129.148 Base-Backbone interact. energy: 2.981 local terms energy: -195.009603 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -275.483310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.483310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.483310 (E_RNA) where: Base-Base interactions energy: -139.010 where: short stacking energy: -63.065 Base-Backbone interact. energy: -1.092 local terms energy: -135.381424 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -285.805739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.805739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.805739 (E_RNA) where: Base-Base interactions energy: -147.723 where: short stacking energy: -84.285 Base-Backbone interact. energy: 2.435 local terms energy: -140.517415 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -25.966 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: 373 Temperature: 0.900000 Total energy: -841.715739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.715739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.715739 (E_RNA) where: Base-Base interactions energy: -585.610 where: short stacking energy: -244.863 Base-Backbone interact. energy: 1.913 local terms energy: -258.018553 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -71.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -821.214408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.214408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.214408 (E_RNA) where: Base-Base interactions energy: -555.036 where: short stacking energy: -240.520 Base-Backbone interact. energy: -1.657 local terms energy: -264.521364 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -71.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -781.120356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.120356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.120356 (E_RNA) where: Base-Base interactions energy: -542.907 where: short stacking energy: -233.414 Base-Backbone interact. energy: -2.446 local terms energy: -235.767519 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -29.859 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: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -787.567917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.567917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.567917 (E_RNA) where: Base-Base interactions energy: -551.457 where: short stacking energy: -229.124 Base-Backbone interact. energy: -2.189 local terms energy: -233.922398 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -64.321 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -672.405046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.405046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.405046 (E_RNA) where: Base-Base interactions energy: -453.342 where: short stacking energy: -177.871 Base-Backbone interact. energy: -1.223 local terms energy: -217.840058 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -684.695415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.695415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.695415 (E_RNA) where: Base-Base interactions energy: -482.830 where: short stacking energy: -206.128 Base-Backbone interact. energy: 1.466 local terms energy: -203.331403 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -485.881437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.881437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.881437 (E_RNA) where: Base-Base interactions energy: -313.804 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.100 local terms energy: -171.977805 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -24.993 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -438.473554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.473554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.473554 (E_RNA) where: Base-Base interactions energy: -259.710 where: short stacking energy: -138.862 Base-Backbone interact. energy: -1.100 local terms energy: -177.663556 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -276.514545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.514545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.514545 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.900 local terms energy: -127.202116 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: 0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -312.047830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.047830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.047830 (E_RNA) where: Base-Base interactions energy: -168.099 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.794 local terms energy: -143.154885 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -822.334690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.334690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.334690 (E_RNA) where: Base-Base interactions energy: -563.490 where: short stacking energy: -232.067 Base-Backbone interact. energy: -0.073 local terms energy: -258.770932 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -68.848 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -828.745886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.745886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.745886 (E_RNA) where: Base-Base interactions energy: -558.610 where: short stacking energy: -250.173 Base-Backbone interact. energy: -0.429 local terms energy: -269.707276 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -75.800 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -785.826467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.826467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.826467 (E_RNA) where: Base-Base interactions energy: -545.007 where: short stacking energy: -221.478 Base-Backbone interact. energy: -1.722 local terms energy: -239.098158 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -32.548 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -753.026731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.026731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.026731 (E_RNA) where: Base-Base interactions energy: -507.075 where: short stacking energy: -211.863 Base-Backbone interact. energy: -0.902 local terms energy: -245.049238 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -65.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -675.554718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.554718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.554718 (E_RNA) where: Base-Base interactions energy: -439.159 where: short stacking energy: -182.480 Base-Backbone interact. energy: 0.069 local terms energy: -236.464637 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -54.115 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: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -643.228361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.228361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.228361 (E_RNA) where: Base-Base interactions energy: -452.145 where: short stacking energy: -176.703 Base-Backbone interact. energy: 1.388 local terms energy: -192.472240 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -459.103333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.103333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103333 (E_RNA) where: Base-Base interactions energy: -284.305 where: short stacking energy: -128.521 Base-Backbone interact. energy: -1.329 local terms energy: -173.468595 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -424.779198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.779198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.779198 (E_RNA) where: Base-Base interactions energy: -246.664 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.636 local terms energy: -177.479117 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -30.972 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: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -317.131627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.131627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.131627 (E_RNA) where: Base-Base interactions energy: -161.132 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.802 local terms energy: -155.197738 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -253.672751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.672751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.672751 (E_RNA) where: Base-Base interactions energy: -124.466 where: short stacking energy: -67.720 Base-Backbone interact. energy: 0.306 local terms energy: -129.513282 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -6.046 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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -822.523692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.523692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.523692 (E_RNA) where: Base-Base interactions energy: -562.646 where: short stacking energy: -231.331 Base-Backbone interact. energy: -1.126 local terms energy: -258.751535 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -802.584423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.584423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.584423 (E_RNA) where: Base-Base interactions energy: -570.569 where: short stacking energy: -233.948 Base-Backbone interact. energy: -1.029 local terms energy: -230.985764 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -812.342466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.342466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.342466 (E_RNA) where: Base-Base interactions energy: -551.914 where: short stacking energy: -250.258 Base-Backbone interact. energy: -0.304 local terms energy: -260.124296 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -75.844 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -747.456766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.456766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.456766 (E_RNA) where: Base-Base interactions energy: -517.823 where: short stacking energy: -216.551 Base-Backbone interact. energy: -1.238 local terms energy: -228.395268 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -62.801 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -668.521722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.521722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.521722 (E_RNA) where: Base-Base interactions energy: -445.173 where: short stacking energy: -179.004 Base-Backbone interact. energy: -1.094 local terms energy: -222.254901 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -45.584 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: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -669.783841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.783841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.783841 (E_RNA) where: Base-Base interactions energy: -457.200 where: short stacking energy: -194.257 Base-Backbone interact. energy: -0.807 local terms energy: -211.777450 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -442.651900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.651900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.651900 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -123.485 Base-Backbone interact. energy: -1.558 local terms energy: -174.798667 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -19.499 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -415.937409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.937409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.937409 (E_RNA) where: Base-Base interactions energy: -238.697 where: short stacking energy: -112.568 Base-Backbone interact. energy: -1.722 local terms energy: -175.517763 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -333.212602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.212602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.212602 (E_RNA) where: Base-Base interactions energy: -179.292 where: short stacking energy: -86.277 Base-Backbone interact. energy: -0.468 local terms energy: -153.452680 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -219.265647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.265647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.265647 (E_RNA) where: Base-Base interactions energy: -85.958 where: short stacking energy: -78.841 Base-Backbone interact. energy: -1.670 local terms energy: -131.637786 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -2.089 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -836.575908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.575908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.575908 (E_RNA) where: Base-Base interactions energy: -569.818 where: short stacking energy: -228.720 Base-Backbone interact. energy: -0.824 local terms energy: -265.933521 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -797.953633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.953633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.953633 (E_RNA) where: Base-Base interactions energy: -537.104 where: short stacking energy: -227.999 Base-Backbone interact. energy: -0.610 local terms energy: -260.238936 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -67.168 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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -797.412762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.412762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.412762 (E_RNA) where: Base-Base interactions energy: -540.971 where: short stacking energy: -234.748 Base-Backbone interact. energy: -1.087 local terms energy: -255.354304 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -745.816809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.816809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.816809 (E_RNA) where: Base-Base interactions energy: -509.590 where: short stacking energy: -219.976 Base-Backbone interact. energy: -0.133 local terms energy: -236.093114 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -59.885 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: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -677.206000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.206000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.206000 (E_RNA) where: Base-Base interactions energy: -449.516 where: short stacking energy: -202.214 Base-Backbone interact. energy: -0.272 local terms energy: -227.418560 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -64.686 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: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -659.155653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.155653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.155653 (E_RNA) where: Base-Base interactions energy: -454.205 where: short stacking energy: -191.780 Base-Backbone interact. energy: -1.476 local terms energy: -203.474557 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -52.352 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: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -468.173923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.173923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.173923 (E_RNA) where: Base-Base interactions energy: -282.804 where: short stacking energy: -142.819 Base-Backbone interact. energy: -1.754 local terms energy: -183.616492 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -30.616 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -392.966444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.966444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.966444 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -122.577 Base-Backbone interact. energy: -0.256 local terms energy: -139.731073 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -18.888 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: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -309.446153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.446153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.446153 (E_RNA) where: Base-Base interactions energy: -163.395 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.300 local terms energy: -145.750664 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -219.584918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.584918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.584918 (E_RNA) where: Base-Base interactions energy: -85.601 where: short stacking energy: -74.912 Base-Backbone interact. energy: 1.886 local terms energy: -135.869950 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: 3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -837.486430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.486430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.486430 (E_RNA) where: Base-Base interactions energy: -574.658 where: short stacking energy: -242.237 Base-Backbone interact. energy: -1.781 local terms energy: -261.047726 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -794.533069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.533069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.533069 (E_RNA) where: Base-Base interactions energy: -551.762 where: short stacking energy: -235.683 Base-Backbone interact. energy: -0.674 local terms energy: -242.097006 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -61.377 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -778.601838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.601838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.601838 (E_RNA) where: Base-Base interactions energy: -529.292 where: short stacking energy: -217.716 Base-Backbone interact. energy: -0.974 local terms energy: -248.336159 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -745.816713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.816713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.816713 (E_RNA) where: Base-Base interactions energy: -503.829 where: short stacking energy: -226.499 Base-Backbone interact. energy: -1.354 local terms energy: -240.633718 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -57.168 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -691.000776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.000776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.000776 (E_RNA) where: Base-Base interactions energy: -457.061 where: short stacking energy: -190.591 Base-Backbone interact. energy: -0.649 local terms energy: -233.290543 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -635.582430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.582430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.582430 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -179.447 Base-Backbone interact. energy: -1.664 local terms energy: -190.004775 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -475.194966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.194966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194966 (E_RNA) where: Base-Base interactions energy: -287.535 where: short stacking energy: -143.283 Base-Backbone interact. energy: 0.506 local terms energy: -188.166376 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -388.812186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.812186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.812186 (E_RNA) where: Base-Base interactions energy: -214.951 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.838 local terms energy: -173.023156 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -15.456 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: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -325.888924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.888924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.888924 (E_RNA) where: Base-Base interactions energy: -167.785 where: short stacking energy: -93.778 Base-Backbone interact. energy: 1.132 local terms energy: -159.236380 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -252.759304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.759304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.759304 (E_RNA) where: Base-Base interactions energy: -110.418 where: short stacking energy: -72.222 Base-Backbone interact. energy: -0.152 local terms energy: -142.188905 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -827.833518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.833518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.833518 (E_RNA) where: Base-Base interactions energy: -579.153 where: short stacking energy: -241.308 Base-Backbone interact. energy: -1.663 local terms energy: -247.017650 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -65.787 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: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -788.037044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.037044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.037044 (E_RNA) where: Base-Base interactions energy: -539.261 where: short stacking energy: -229.695 Base-Backbone interact. energy: -1.339 local terms energy: -247.436697 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -30.607 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: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -786.665685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.665685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.665685 (E_RNA) where: Base-Base interactions energy: -532.401 where: short stacking energy: -236.632 Base-Backbone interact. energy: -1.163 local terms energy: -253.101374 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -733.571117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.571117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.571117 (E_RNA) where: Base-Base interactions energy: -492.269 where: short stacking energy: -220.102 Base-Backbone interact. energy: -0.322 local terms energy: -240.980689 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -701.832366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.832366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.832366 (E_RNA) where: Base-Base interactions energy: -478.698 where: short stacking energy: -220.402 Base-Backbone interact. energy: 0.169 local terms energy: -223.303266 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -56.041 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -645.427657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.427657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.427657 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -182.532 Base-Backbone interact. energy: 0.498 local terms energy: -218.508508 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -47.479 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: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -478.970865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.970865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.970865 (E_RNA) where: Base-Base interactions energy: -291.759 where: short stacking energy: -135.347 Base-Backbone interact. energy: -0.647 local terms energy: -186.565311 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -421.163035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.163035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.163035 (E_RNA) where: Base-Base interactions energy: -235.502 where: short stacking energy: -114.959 Base-Backbone interact. energy: -1.067 local terms energy: -184.593658 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -310.670483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.670483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.670483 (E_RNA) where: Base-Base interactions energy: -160.044 where: short stacking energy: -76.639 Base-Backbone interact. energy: -1.523 local terms energy: -149.102839 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -209.721198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.721198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.721198 (E_RNA) where: Base-Base interactions energy: -81.824 where: short stacking energy: -75.470 Base-Backbone interact. energy: -1.556 local terms energy: -126.341176 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: 5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -829.808706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.808706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.808706 (E_RNA) where: Base-Base interactions energy: -574.094 where: short stacking energy: -229.315 Base-Backbone interact. energy: -2.478 local terms energy: -253.236588 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -812.774683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.774683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.774683 (E_RNA) where: Base-Base interactions energy: -554.796 where: short stacking energy: -235.147 Base-Backbone interact. energy: -0.194 local terms energy: -257.785022 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -771.472972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.472972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.472972 (E_RNA) where: Base-Base interactions energy: -528.837 where: short stacking energy: -224.206 Base-Backbone interact. energy: -0.845 local terms energy: -241.791318 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -725.225978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.225978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.225978 (E_RNA) where: Base-Base interactions energy: -485.106 where: short stacking energy: -215.274 Base-Backbone interact. energy: -1.586 local terms energy: -238.533530 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -56.463 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -677.182026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.182026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.182026 (E_RNA) where: Base-Base interactions energy: -461.961 where: short stacking energy: -208.608 Base-Backbone interact. energy: 0.236 local terms energy: -215.457456 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -48.301 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -646.815830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.815830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.815830 (E_RNA) where: Base-Base interactions energy: -461.946 where: short stacking energy: -177.855 Base-Backbone interact. energy: -1.419 local terms energy: -183.451359 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -41.309 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -484.549436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.549436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.549436 (E_RNA) where: Base-Base interactions energy: -309.442 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.127 local terms energy: -174.981005 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -16.000 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: 379 Temperature: 1.250000 Total energy: -416.580006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.580006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.580006 (E_RNA) where: Base-Base interactions energy: -253.025 where: short stacking energy: -129.174 Base-Backbone interact. energy: 4.437 local terms energy: -167.991889 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -19.964 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -348.304994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.304994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.304994 (E_RNA) where: Base-Base interactions energy: -191.802 where: short stacking energy: -86.892 Base-Backbone interact. energy: -0.209 local terms energy: -156.293943 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: 0.144 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -196.842479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.842479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.842479 (E_RNA) where: Base-Base interactions energy: -53.895 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.475 local terms energy: -142.472131 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: 1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -816.146557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.146557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.146557 (E_RNA) where: Base-Base interactions energy: -560.875 where: short stacking energy: -229.358 Base-Backbone interact. energy: -1.388 local terms energy: -253.883278 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -808.367033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.367033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.367033 (E_RNA) where: Base-Base interactions energy: -569.834 where: short stacking energy: -242.540 Base-Backbone interact. energy: -0.346 local terms energy: -238.187593 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -63.469 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -781.268933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.268933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.268933 (E_RNA) where: Base-Base interactions energy: -548.525 where: short stacking energy: -223.246 Base-Backbone interact. energy: -0.714 local terms energy: -232.029799 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -30.845 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -752.001032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.001032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.001032 (E_RNA) where: Base-Base interactions energy: -504.749 where: short stacking energy: -233.194 Base-Backbone interact. energy: -1.590 local terms energy: -245.662100 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -709.594342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.594342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.594342 (E_RNA) where: Base-Base interactions energy: -485.685 where: short stacking energy: -202.210 Base-Backbone interact. energy: 1.426 local terms energy: -225.335715 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -664.956736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.956736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.956736 (E_RNA) where: Base-Base interactions energy: -461.547 where: short stacking energy: -212.752 Base-Backbone interact. energy: -1.394 local terms energy: -202.015449 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -459.463938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.463938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.463938 (E_RNA) where: Base-Base interactions energy: -277.454 where: short stacking energy: -136.927 Base-Backbone interact. energy: -0.715 local terms energy: -181.295081 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -423.894274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.894274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.894274 (E_RNA) where: Base-Base interactions energy: -242.856 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.945 local terms energy: -180.092567 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -381.234012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.234012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.234012 (E_RNA) where: Base-Base interactions energy: -210.950 where: short stacking energy: -97.878 Base-Backbone interact. energy: -0.804 local terms energy: -169.480649 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -191.951072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.951072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.951072 (E_RNA) where: Base-Base interactions energy: -72.454 where: short stacking energy: -58.796 Base-Backbone interact. energy: 0.055 local terms energy: -119.551817 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: 6.451 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -806.857668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.857668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.857668 (E_RNA) where: Base-Base interactions energy: -552.062 where: short stacking energy: -251.194 Base-Backbone interact. energy: 0.617 local terms energy: -255.412586 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -68.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -817.850783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.850783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.850783 (E_RNA) where: Base-Base interactions energy: -568.974 where: short stacking energy: -221.885 Base-Backbone interact. energy: -0.562 local terms energy: -248.314532 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -783.159150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.159150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.159150 (E_RNA) where: Base-Base interactions energy: -541.696 where: short stacking energy: -228.034 Base-Backbone interact. energy: 2.426 local terms energy: -243.889124 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -683.928170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.928170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.928170 (E_RNA) where: Base-Base interactions energy: -458.786 where: short stacking energy: -206.540 Base-Backbone interact. energy: -1.067 local terms energy: -224.075425 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -51.657 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -726.757230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.757230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.757230 (E_RNA) where: Base-Base interactions energy: -496.378 where: short stacking energy: -216.077 Base-Backbone interact. energy: -1.138 local terms energy: -229.241927 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -692.630820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.630820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.630820 (E_RNA) where: Base-Base interactions energy: -470.727 where: short stacking energy: -213.370 Base-Backbone interact. energy: -0.603 local terms energy: -221.300092 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -461.998260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.998260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.998260 (E_RNA) where: Base-Base interactions energy: -271.251 where: short stacking energy: -132.940 Base-Backbone interact. energy: 0.966 local terms energy: -191.712525 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -31.673 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -452.577899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.577899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.577899 (E_RNA) where: Base-Base interactions energy: -283.941 where: short stacking energy: -132.897 Base-Backbone interact. energy: -0.639 local terms energy: -167.997314 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -412.421913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.421913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.421913 (E_RNA) where: Base-Base interactions energy: -236.691 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.518 local terms energy: -175.213027 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -227.651048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.651048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.651048 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -57.809 Base-Backbone interact. energy: -0.611 local terms energy: -159.272153 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -847.349876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.349876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.349876 (E_RNA) where: Base-Base interactions energy: -591.624 where: short stacking energy: -248.668 Base-Backbone interact. energy: -2.103 local terms energy: -253.622793 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -73.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -808.380622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.380622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.380622 (E_RNA) where: Base-Base interactions energy: -560.907 where: short stacking energy: -233.058 Base-Backbone interact. energy: -0.760 local terms energy: -246.713921 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -65.685 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -768.028191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.028191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.028191 (E_RNA) where: Base-Base interactions energy: -517.762 where: short stacking energy: -206.953 Base-Backbone interact. energy: -0.470 local terms energy: -249.796592 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -688.244546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.244546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.244546 (E_RNA) where: Base-Base interactions energy: -464.336 where: short stacking energy: -205.843 Base-Backbone interact. energy: -0.406 local terms energy: -223.502743 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -54.203 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -700.207782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.207782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.207782 (E_RNA) where: Base-Base interactions energy: -464.846 where: short stacking energy: -191.118 Base-Backbone interact. energy: 1.007 local terms energy: -236.368776 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -53.218 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -677.775026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.775026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.775026 (E_RNA) where: Base-Base interactions energy: -467.094 where: short stacking energy: -183.512 Base-Backbone interact. energy: 3.211 local terms energy: -213.891575 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.230 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -509.609623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.609623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.609623 (E_RNA) where: Base-Base interactions energy: -312.672 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.341 local terms energy: -196.596966 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -24.678 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -460.587200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.587200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.587200 (E_RNA) where: Base-Base interactions energy: -276.403 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.621 local terms energy: -183.563800 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -32.577 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -413.787482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.787482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.787482 (E_RNA) where: Base-Base interactions energy: -242.272 where: short stacking energy: -114.448 Base-Backbone interact. energy: -1.260 local terms energy: -170.255378 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -230.844331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.844331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.844331 (E_RNA) where: Base-Base interactions energy: -85.106 where: short stacking energy: -52.595 Base-Backbone interact. energy: -1.060 local terms energy: -144.677924 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: 1.587 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -832.317346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.317346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.317346 (E_RNA) where: Base-Base interactions energy: -584.217 where: short stacking energy: -243.519 Base-Backbone interact. energy: -1.270 local terms energy: -246.830432 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -67.324 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -793.366483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.366483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.366483 (E_RNA) where: Base-Base interactions energy: -543.521 where: short stacking energy: -233.568 Base-Backbone interact. energy: 0.890 local terms energy: -250.735654 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -36.717 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: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -784.258228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.258228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.258228 (E_RNA) where: Base-Base interactions energy: -544.772 where: short stacking energy: -218.353 Base-Backbone interact. energy: -0.852 local terms energy: -238.634302 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -724.926846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.926846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.926846 (E_RNA) where: Base-Base interactions energy: -487.698 where: short stacking energy: -212.842 Base-Backbone interact. energy: -2.055 local terms energy: -235.174152 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -681.142084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.142084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.142084 (E_RNA) where: Base-Base interactions energy: -455.831 where: short stacking energy: -196.734 Base-Backbone interact. energy: 0.890 local terms energy: -226.201636 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -51.339 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: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -668.982480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.982480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.982480 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -194.770 Base-Backbone interact. energy: -1.495 local terms energy: -222.821075 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -493.168781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.168781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.168781 (E_RNA) where: Base-Base interactions energy: -303.572 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.397 local terms energy: -189.200461 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -31.404 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: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -433.534415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.534415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.534415 (E_RNA) where: Base-Base interactions energy: -246.982 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.563 local terms energy: -185.989425 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -24.902 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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -399.424148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.424148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.424148 (E_RNA) where: Base-Base interactions energy: -242.738 where: short stacking energy: -116.367 Base-Backbone interact. energy: -0.481 local terms energy: -156.204354 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -205.718024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.718024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.718024 (E_RNA) where: Base-Base interactions energy: -64.859 where: short stacking energy: -50.841 Base-Backbone interact. energy: -1.323 local terms energy: -139.535852 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: 6.868 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -836.263070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.263070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.263070 (E_RNA) where: Base-Base interactions energy: -575.298 where: short stacking energy: -246.389 Base-Backbone interact. energy: -0.302 local terms energy: -260.662874 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -65.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -785.156022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.156022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.156022 (E_RNA) where: Base-Base interactions energy: -542.384 where: short stacking energy: -223.862 Base-Backbone interact. energy: -0.575 local terms energy: -242.197177 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -58.627 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -790.991212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.991212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.991212 (E_RNA) where: Base-Base interactions energy: -553.803 where: short stacking energy: -236.728 Base-Backbone interact. energy: -0.235 local terms energy: -236.952771 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -721.389256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.389256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.389256 (E_RNA) where: Base-Base interactions energy: -483.139 where: short stacking energy: -226.306 Base-Backbone interact. energy: 1.236 local terms energy: -239.486353 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -65.059 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -685.088397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.088397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.088397 (E_RNA) where: Base-Base interactions energy: -478.101 where: short stacking energy: -204.690 Base-Backbone interact. energy: -0.698 local terms energy: -206.289121 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -23.242 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -655.830835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.830835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.830835 (E_RNA) where: Base-Base interactions energy: -447.187 where: short stacking energy: -188.435 Base-Backbone interact. energy: -0.450 local terms energy: -208.193099 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -53.800 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -476.212214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.212214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.212214 (E_RNA) where: Base-Base interactions energy: -289.347 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.991 local terms energy: -185.873989 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -451.380408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.380408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.380408 (E_RNA) where: Base-Base interactions energy: -265.157 where: short stacking energy: -133.658 Base-Backbone interact. energy: 1.644 local terms energy: -187.867101 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -27.862 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: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -382.622991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.622991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.622991 (E_RNA) where: Base-Base interactions energy: -227.261 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.991 local terms energy: -154.371214 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -226.306415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.306415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.306415 (E_RNA) where: Base-Base interactions energy: -95.186 where: short stacking energy: -58.927 Base-Backbone interact. energy: 1.035 local terms energy: -132.155020 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -22.315 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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -843.400792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.400792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.400792 (E_RNA) where: Base-Base interactions energy: -593.304 where: short stacking energy: -238.577 Base-Backbone interact. energy: 1.990 local terms energy: -252.086455 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -801.432606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.432606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.432606 (E_RNA) where: Base-Base interactions energy: -558.711 where: short stacking energy: -233.486 Base-Backbone interact. energy: -0.387 local terms energy: -242.334093 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -776.047146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.047146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.047146 (E_RNA) where: Base-Base interactions energy: -538.754 where: short stacking energy: -229.232 Base-Backbone interact. energy: -0.437 local terms energy: -236.856413 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -716.781776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.781776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.781776 (E_RNA) where: Base-Base interactions energy: -486.611 where: short stacking energy: -221.416 Base-Backbone interact. energy: 0.547 local terms energy: -230.717469 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -66.550 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: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -709.401001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.401001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.401001 (E_RNA) where: Base-Base interactions energy: -473.301 where: short stacking energy: -198.119 Base-Backbone interact. energy: -0.086 local terms energy: -236.013589 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -35.014 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -640.100445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.100445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.100445 (E_RNA) where: Base-Base interactions energy: -445.318 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.688 local terms energy: -194.094784 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -47.250 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -483.746722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.746722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.746722 (E_RNA) where: Base-Base interactions energy: -286.347 where: short stacking energy: -141.648 Base-Backbone interact. energy: -1.067 local terms energy: -196.332324 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -446.458926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.458926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.458926 (E_RNA) where: Base-Base interactions energy: -280.545 where: short stacking energy: -127.987 Base-Backbone interact. energy: -1.843 local terms energy: -164.070570 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -376.634590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.634590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.634590 (E_RNA) where: Base-Base interactions energy: -215.852 where: short stacking energy: -107.171 Base-Backbone interact. energy: 0.067 local terms energy: -160.849544 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -205.357902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.357902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.357902 (E_RNA) where: Base-Base interactions energy: -87.491 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.404 local terms energy: -117.462362 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: 6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -838.133153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.133153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.133153 (E_RNA) where: Base-Base interactions energy: -569.785 where: short stacking energy: -235.224 Base-Backbone interact. energy: 1.921 local terms energy: -270.269216 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -68.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -813.606834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.606834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.606834 (E_RNA) where: Base-Base interactions energy: -551.041 where: short stacking energy: -243.222 Base-Backbone interact. energy: 1.037 local terms energy: -263.603307 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -75.064 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -766.526251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.526251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.526251 (E_RNA) where: Base-Base interactions energy: -540.602 where: short stacking energy: -221.653 Base-Backbone interact. energy: -0.624 local terms energy: -225.299386 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -731.456238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.456238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.456238 (E_RNA) where: Base-Base interactions energy: -497.262 where: short stacking energy: -206.200 Base-Backbone interact. energy: 5.039 local terms energy: -239.233935 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -65.468 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -720.904908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.904908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.904908 (E_RNA) where: Base-Base interactions energy: -480.992 where: short stacking energy: -201.651 Base-Backbone interact. energy: -1.029 local terms energy: -238.883068 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -638.926323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.926323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.926323 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.899 local terms energy: -215.358788 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -490.905228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.905228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.905228 (E_RNA) where: Base-Base interactions energy: -306.394 where: short stacking energy: -152.473 Base-Backbone interact. energy: -1.124 local terms energy: -183.387811 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -29.670 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -429.712147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.712147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.712147 (E_RNA) where: Base-Base interactions energy: -258.347 where: short stacking energy: -124.861 Base-Backbone interact. energy: -1.128 local terms energy: -170.236995 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -384.001000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.001000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.001000 (E_RNA) where: Base-Base interactions energy: -206.830 where: short stacking energy: -109.163 Base-Backbone interact. energy: 0.499 local terms energy: -177.669432 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -9.874 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: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -209.163554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.163554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.163554 (E_RNA) where: Base-Base interactions energy: -74.972 where: short stacking energy: -67.965 Base-Backbone interact. energy: 0.502 local terms energy: -134.693886 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: 5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -830.217036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.217036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.217036 (E_RNA) where: Base-Base interactions energy: -581.233 where: short stacking energy: -242.060 Base-Backbone interact. energy: -0.329 local terms energy: -248.655468 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -61.912 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: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -814.472786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.472786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.472786 (E_RNA) where: Base-Base interactions energy: -560.113 where: short stacking energy: -245.527 Base-Backbone interact. energy: -0.026 local terms energy: -254.333732 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -73.776 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: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -764.004352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.004352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.004352 (E_RNA) where: Base-Base interactions energy: -523.431 where: short stacking energy: -230.817 Base-Backbone interact. energy: -1.085 local terms energy: -239.488317 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -750.201357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.201357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.201357 (E_RNA) where: Base-Base interactions energy: -525.236 where: short stacking energy: -237.226 Base-Backbone interact. energy: -0.422 local terms energy: -224.543485 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -65.073 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -687.281002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.281002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.281002 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -209.002 Base-Backbone interact. energy: -0.286 local terms energy: -222.695477 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -56.220 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -647.394777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.394777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.394777 (E_RNA) where: Base-Base interactions energy: -442.177 where: short stacking energy: -185.535 Base-Backbone interact. energy: -1.126 local terms energy: -204.091994 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -40.256 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: 387 Temperature: 1.200000 Total energy: -529.130529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.130529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.130529 (E_RNA) where: Base-Base interactions energy: -328.944 where: short stacking energy: -156.884 Base-Backbone interact. energy: 0.253 local terms energy: -200.439517 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -463.914262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.914262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.914262 (E_RNA) where: Base-Base interactions energy: -279.270 where: short stacking energy: -132.484 Base-Backbone interact. energy: -0.408 local terms energy: -184.236108 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -419.307924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.307924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.307924 (E_RNA) where: Base-Base interactions energy: -280.279 where: short stacking energy: -121.241 Base-Backbone interact. energy: -1.036 local terms energy: -137.993157 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -194.480366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.480366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.480366 (E_RNA) where: Base-Base interactions energy: -69.104 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.389 local terms energy: -124.987706 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: 5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -828.842788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.842788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.842788 (E_RNA) where: Base-Base interactions energy: -571.217 where: short stacking energy: -253.901 Base-Backbone interact. energy: -0.547 local terms energy: -257.079067 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -68.216 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: 388 Temperature: 0.950000 Total energy: -813.425291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.425291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.425291 (E_RNA) where: Base-Base interactions energy: -565.764 where: short stacking energy: -217.028 Base-Backbone interact. energy: -1.431 local terms energy: -246.230302 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -62.152 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -774.295434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.295434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.295434 (E_RNA) where: Base-Base interactions energy: -523.472 where: short stacking energy: -229.364 Base-Backbone interact. energy: -0.369 local terms energy: -250.454645 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -65.381 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: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -749.351574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.351574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.351574 (E_RNA) where: Base-Base interactions energy: -526.444 where: short stacking energy: -206.982 Base-Backbone interact. energy: -0.980 local terms energy: -221.927581 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -719.038428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.038428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.038428 (E_RNA) where: Base-Base interactions energy: -484.042 where: short stacking energy: -221.921 Base-Backbone interact. energy: -0.299 local terms energy: -234.697947 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -645.324139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.324139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.324139 (E_RNA) where: Base-Base interactions energy: -441.390 where: short stacking energy: -175.690 Base-Backbone interact. energy: -0.920 local terms energy: -203.013823 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -548.632307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.632307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.632307 (E_RNA) where: Base-Base interactions energy: -331.863 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.297 local terms energy: -216.471625 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -442.387139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.387139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.387139 (E_RNA) where: Base-Base interactions energy: -268.101 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.508 local terms energy: -173.777683 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -415.981386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.981386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.981386 (E_RNA) where: Base-Base interactions energy: -247.063 where: short stacking energy: -123.416 Base-Backbone interact. energy: -1.871 local terms energy: -167.046924 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -14.156 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -194.327745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.327745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.327745 (E_RNA) where: Base-Base interactions energy: -78.618 where: short stacking energy: -63.590 Base-Backbone interact. energy: 1.254 local terms energy: -116.964111 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: 4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -828.032336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.032336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.032336 (E_RNA) where: Base-Base interactions energy: -564.434 where: short stacking energy: -246.137 Base-Backbone interact. energy: -0.369 local terms energy: -263.229413 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -815.309878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.309878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.309878 (E_RNA) where: Base-Base interactions energy: -556.223 where: short stacking energy: -228.953 Base-Backbone interact. energy: -2.030 local terms energy: -257.056394 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -66.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -761.150028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.150028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.150028 (E_RNA) where: Base-Base interactions energy: -511.724 where: short stacking energy: -237.745 Base-Backbone interact. energy: -1.686 local terms energy: -247.740084 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -739.056772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.056772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.056772 (E_RNA) where: Base-Base interactions energy: -524.787 where: short stacking energy: -209.688 Base-Backbone interact. energy: -0.753 local terms energy: -213.516807 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -52.833 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: 389 Temperature: 1.100000 Total energy: -688.528970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.528970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.528970 (E_RNA) where: Base-Base interactions energy: -469.422 where: short stacking energy: -199.195 Base-Backbone interact. energy: 1.313 local terms energy: -220.419548 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -54.698 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -642.456951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.456951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.456951 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -197.338 Base-Backbone interact. energy: -1.739 local terms energy: -202.585351 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -44.362 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -503.940186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.940186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.940186 (E_RNA) where: Base-Base interactions energy: -335.669 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.365 local terms energy: -167.906701 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -446.603665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.603665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.603665 (E_RNA) where: Base-Base interactions energy: -264.536 where: short stacking energy: -123.205 Base-Backbone interact. energy: -0.429 local terms energy: -181.638765 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -18.784 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -370.748562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.748562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.748562 (E_RNA) where: Base-Base interactions energy: -206.006 where: short stacking energy: -99.339 Base-Backbone interact. energy: -0.963 local terms energy: -163.779964 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -18.426 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -194.633370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.633370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.633370 (E_RNA) where: Base-Base interactions energy: -68.242 where: short stacking energy: -56.316 Base-Backbone interact. energy: -0.243 local terms energy: -126.148566 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: 10.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -832.773143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.773143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.773143 (E_RNA) where: Base-Base interactions energy: -569.525 where: short stacking energy: -258.537 Base-Backbone interact. energy: -0.914 local terms energy: -262.334240 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -76.392 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: 390 Temperature: 0.950000 Total energy: -808.712284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.712284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.712284 (E_RNA) where: Base-Base interactions energy: -554.749 where: short stacking energy: -226.750 Base-Backbone interact. energy: -1.168 local terms energy: -252.795452 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -60.342 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -766.447680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.447680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.447680 (E_RNA) where: Base-Base interactions energy: -516.471 where: short stacking energy: -219.976 Base-Backbone interact. energy: -0.233 local terms energy: -249.743737 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -65.753 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: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -737.258088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.258088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.258088 (E_RNA) where: Base-Base interactions energy: -527.510 where: short stacking energy: -203.367 Base-Backbone interact. energy: -1.097 local terms energy: -208.650694 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -50.915 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: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -670.052207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.052207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.052207 (E_RNA) where: Base-Base interactions energy: -454.060 where: short stacking energy: -188.014 Base-Backbone interact. energy: -0.660 local terms energy: -215.332421 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -665.400748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.400748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.400748 (E_RNA) where: Base-Base interactions energy: -451.809 where: short stacking energy: -185.856 Base-Backbone interact. energy: 0.658 local terms energy: -214.249960 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -45.789 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -459.652369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.652369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.652369 (E_RNA) where: Base-Base interactions energy: -283.054 where: short stacking energy: -140.708 Base-Backbone interact. energy: -1.376 local terms energy: -175.223151 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -457.048081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.048081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.048081 (E_RNA) where: Base-Base interactions energy: -282.096 where: short stacking energy: -133.487 Base-Backbone interact. energy: -0.569 local terms energy: -174.382553 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -320.723157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.723157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.723157 (E_RNA) where: Base-Base interactions energy: -170.516 where: short stacking energy: -90.123 Base-Backbone interact. energy: -0.268 local terms energy: -149.938798 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -202.895371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.895371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.895371 (E_RNA) where: Base-Base interactions energy: -72.204 where: short stacking energy: -63.626 Base-Backbone interact. energy: -0.111 local terms energy: -130.580654 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: 0.656 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: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -830.909014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.909014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.909014 (E_RNA) where: Base-Base interactions energy: -564.977 where: short stacking energy: -247.823 Base-Backbone interact. energy: -0.896 local terms energy: -265.036864 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -75.334 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: 391 Temperature: 0.950000 Total energy: -809.588139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.588139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.588139 (E_RNA) where: Base-Base interactions energy: -562.355 where: short stacking energy: -232.304 Base-Backbone interact. energy: -1.118 local terms energy: -246.115059 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -61.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -776.395921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.395921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.395921 (E_RNA) where: Base-Base interactions energy: -524.658 where: short stacking energy: -243.804 Base-Backbone interact. energy: -1.202 local terms energy: -250.536122 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -73.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -722.984312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.984312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.984312 (E_RNA) where: Base-Base interactions energy: -501.984 where: short stacking energy: -208.457 Base-Backbone interact. energy: -0.177 local terms energy: -220.823052 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -56.399 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: 391 Temperature: 1.100000 Total energy: -698.645553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.645553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.645553 (E_RNA) where: Base-Base interactions energy: -453.557 where: short stacking energy: -196.307 Base-Backbone interact. energy: -1.462 local terms energy: -243.627037 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -682.864282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.864282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.864282 (E_RNA) where: Base-Base interactions energy: -454.803 where: short stacking energy: -211.817 Base-Backbone interact. energy: -1.405 local terms energy: -226.656266 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -57.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -505.223543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.223543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.223543 (E_RNA) where: Base-Base interactions energy: -305.523 where: short stacking energy: -152.922 Base-Backbone interact. energy: 1.382 local terms energy: -201.083296 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -489.907832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.907832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.907832 (E_RNA) where: Base-Base interactions energy: -307.822 where: short stacking energy: -146.338 Base-Backbone interact. energy: -2.107 local terms energy: -179.978549 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -32.208 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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -339.041427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.041427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.041427 (E_RNA) where: Base-Base interactions energy: -178.463 where: short stacking energy: -98.017 Base-Backbone interact. energy: 4.393 local terms energy: -164.972021 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -11.959 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -204.249118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.249118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.249118 (E_RNA) where: Base-Base interactions energy: -69.135 where: short stacking energy: -63.616 Base-Backbone interact. energy: 2.125 local terms energy: -137.239285 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -2.729 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -840.232689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.232689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.232689 (E_RNA) where: Base-Base interactions energy: -572.793 where: short stacking energy: -255.735 Base-Backbone interact. energy: 4.206 local terms energy: -271.645291 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -76.014 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -799.314185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.314185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.314185 (E_RNA) where: Base-Base interactions energy: -559.740 where: short stacking energy: -236.790 Base-Backbone interact. energy: -2.217 local terms energy: -237.356949 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -55.080 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -777.909906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.909906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.909906 (E_RNA) where: Base-Base interactions energy: -538.031 where: short stacking energy: -230.255 Base-Backbone interact. energy: 0.709 local terms energy: -240.587790 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -68.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -772.118578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.118578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.118578 (E_RNA) where: Base-Base interactions energy: -523.831 where: short stacking energy: -205.912 Base-Backbone interact. energy: -0.234 local terms energy: -248.053878 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -54.136 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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -732.309270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.309270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.309270 (E_RNA) where: Base-Base interactions energy: -489.474 where: short stacking energy: -224.743 Base-Backbone interact. energy: -1.660 local terms energy: -241.176024 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -674.104139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.104139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.104139 (E_RNA) where: Base-Base interactions energy: -457.416 where: short stacking energy: -202.568 Base-Backbone interact. energy: -0.916 local terms energy: -215.772286 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -494.786580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.786580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.786580 (E_RNA) where: Base-Base interactions energy: -309.326 where: short stacking energy: -160.445 Base-Backbone interact. energy: 0.140 local terms energy: -185.601359 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -496.890750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.890750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.890750 (E_RNA) where: Base-Base interactions energy: -309.388 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.932 local terms energy: -186.570382 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -25.642 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -363.172321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.172321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.172321 (E_RNA) where: Base-Base interactions energy: -210.148 where: short stacking energy: -96.724 Base-Backbone interact. energy: -1.368 local terms energy: -151.655585 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -217.665023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.665023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.665023 (E_RNA) where: Base-Base interactions energy: -66.341 where: short stacking energy: -62.899 Base-Backbone interact. energy: -1.428 local terms energy: -149.895637 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -841.825786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.825786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.825786 (E_RNA) where: Base-Base interactions energy: -573.285 where: short stacking energy: -261.096 Base-Backbone interact. energy: -0.807 local terms energy: -267.733496 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -79.923 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -804.389548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.389548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.389548 (E_RNA) where: Base-Base interactions energy: -563.796 where: short stacking energy: -228.046 Base-Backbone interact. energy: -1.209 local terms energy: -239.384356 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -63.298 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -771.275383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.275383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.275383 (E_RNA) where: Base-Base interactions energy: -512.473 where: short stacking energy: -208.405 Base-Backbone interact. energy: -0.899 local terms energy: -257.903876 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -749.244073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.244073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.244073 (E_RNA) where: Base-Base interactions energy: -525.566 where: short stacking energy: -218.549 Base-Backbone interact. energy: -0.905 local terms energy: -222.772963 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -53.065 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -685.879908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.879908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.879908 (E_RNA) where: Base-Base interactions energy: -478.133 where: short stacking energy: -213.253 Base-Backbone interact. energy: 1.415 local terms energy: -209.161171 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -35.525 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: 393 Temperature: 1.150000 Total energy: -700.701698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.701698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.701698 (E_RNA) where: Base-Base interactions energy: -477.914 where: short stacking energy: -207.657 Base-Backbone interact. energy: 2.367 local terms energy: -225.154970 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -58.623 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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -505.361104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.361104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.361104 (E_RNA) where: Base-Base interactions energy: -309.208 where: short stacking energy: -130.715 Base-Backbone interact. energy: -1.894 local terms energy: -194.259406 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -28.281 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -501.146526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.146526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.146526 (E_RNA) where: Base-Base interactions energy: -323.503 where: short stacking energy: -150.708 Base-Backbone interact. energy: -1.217 local terms energy: -176.426415 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -349.857743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.857743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.857743 (E_RNA) where: Base-Base interactions energy: -188.889 where: short stacking energy: -101.205 Base-Backbone interact. energy: -0.988 local terms energy: -159.981346 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -13.922 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -211.351214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.351214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.351214 (E_RNA) where: Base-Base interactions energy: -64.287 where: short stacking energy: -56.185 Base-Backbone interact. energy: -1.675 local terms energy: -145.388853 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: 8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -825.730906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.730906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.730906 (E_RNA) where: Base-Base interactions energy: -575.999 where: short stacking energy: -228.559 Base-Backbone interact. energy: -0.871 local terms energy: -248.860528 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -801.680064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.680064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.680064 (E_RNA) where: Base-Base interactions energy: -548.552 where: short stacking energy: -250.118 Base-Backbone interact. energy: 0.540 local terms energy: -253.667253 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -775.516077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.516077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.516077 (E_RNA) where: Base-Base interactions energy: -543.266 where: short stacking energy: -233.806 Base-Backbone interact. energy: 1.315 local terms energy: -233.565275 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -735.238218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.238218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.238218 (E_RNA) where: Base-Base interactions energy: -512.499 where: short stacking energy: -208.762 Base-Backbone interact. energy: 3.634 local terms energy: -226.372852 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -735.304861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.304861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.304861 (E_RNA) where: Base-Base interactions energy: -490.371 where: short stacking energy: -216.961 Base-Backbone interact. energy: -1.417 local terms energy: -243.517153 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -60.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -662.917313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.917313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.917313 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -177.648 Base-Backbone interact. energy: -1.321 local terms energy: -216.717814 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -36.812 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -515.129635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129635 (E_RNA) where: Base-Base interactions energy: -320.681 where: short stacking energy: -172.416 Base-Backbone interact. energy: -1.112 local terms energy: -193.335992 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -442.603184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.603184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.603184 (E_RNA) where: Base-Base interactions energy: -277.866 where: short stacking energy: -120.958 Base-Backbone interact. energy: 0.024 local terms energy: -164.761152 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -351.364009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.364009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.364009 (E_RNA) where: Base-Base interactions energy: -197.109 where: short stacking energy: -108.518 Base-Backbone interact. energy: -0.866 local terms energy: -153.389845 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -24.094 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -245.322652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.322652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.322652 (E_RNA) where: Base-Base interactions energy: -123.257 where: short stacking energy: -77.193 Base-Backbone interact. energy: 1.056 local terms energy: -123.121528 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -3.274 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: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -834.860007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.860007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.860007 (E_RNA) where: Base-Base interactions energy: -570.301 where: short stacking energy: -231.222 Base-Backbone interact. energy: -0.088 local terms energy: -264.471440 where: bonds (distance) C4'-P energy: -54.872 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -783.249255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.249255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.249255 (E_RNA) where: Base-Base interactions energy: -541.983 where: short stacking energy: -232.834 Base-Backbone interact. energy: -0.772 local terms energy: -240.494184 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -58.684 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -807.396956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.396956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.396956 (E_RNA) where: Base-Base interactions energy: -553.726 where: short stacking energy: -242.366 Base-Backbone interact. energy: -0.962 local terms energy: -252.708608 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -74.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -751.362067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.362067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.362067 (E_RNA) where: Base-Base interactions energy: -504.772 where: short stacking energy: -205.880 Base-Backbone interact. energy: -1.482 local terms energy: -245.108445 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -57.779 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: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -691.321918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.321918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.321918 (E_RNA) where: Base-Base interactions energy: -467.436 where: short stacking energy: -199.948 Base-Backbone interact. energy: -1.793 local terms energy: -222.092966 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -672.234759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.234759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.234759 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -196.594 Base-Backbone interact. energy: 1.440 local terms energy: -226.025130 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -511.033066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.033066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.033066 (E_RNA) where: Base-Base interactions energy: -325.110 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.111 local terms energy: -185.812142 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -454.908628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.908628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.908628 (E_RNA) where: Base-Base interactions energy: -299.892 where: short stacking energy: -137.747 Base-Backbone interact. energy: -1.305 local terms energy: -153.711484 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -24.946 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -375.358324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.358324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.358324 (E_RNA) where: Base-Base interactions energy: -220.334 where: short stacking energy: -98.148 Base-Backbone interact. energy: 0.622 local terms energy: -155.646856 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -198.612682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.612682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.612682 (E_RNA) where: Base-Base interactions energy: -65.884 where: short stacking energy: -63.668 Base-Backbone interact. energy: -0.723 local terms energy: -132.005776 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: 5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -818.719288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.719288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.719288 (E_RNA) where: Base-Base interactions energy: -560.748 where: short stacking energy: -252.130 Base-Backbone interact. energy: -1.602 local terms energy: -256.368803 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -60.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -817.569149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.569149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.569149 (E_RNA) where: Base-Base interactions energy: -562.671 where: short stacking energy: -234.208 Base-Backbone interact. energy: -1.563 local terms energy: -253.335343 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -64.147 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: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -806.526199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.526199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.526199 (E_RNA) where: Base-Base interactions energy: -539.425 where: short stacking energy: -236.336 Base-Backbone interact. energy: -3.125 local terms energy: -263.976490 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -755.918683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.918683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.918683 (E_RNA) where: Base-Base interactions energy: -520.422 where: short stacking energy: -218.854 Base-Backbone interact. energy: -0.682 local terms energy: -234.814001 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -716.975987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.975987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.975987 (E_RNA) where: Base-Base interactions energy: -484.982 where: short stacking energy: -209.954 Base-Backbone interact. energy: -1.179 local terms energy: -230.815661 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -674.517474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.517474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.517474 (E_RNA) where: Base-Base interactions energy: -464.475 where: short stacking energy: -216.034 Base-Backbone interact. energy: -1.524 local terms energy: -208.518371 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -55.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -488.877310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.877310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.877310 (E_RNA) where: Base-Base interactions energy: -301.186 where: short stacking energy: -145.950 Base-Backbone interact. energy: -0.349 local terms energy: -187.342683 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -28.902 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -461.805310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.805310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.805310 (E_RNA) where: Base-Base interactions energy: -286.664 where: short stacking energy: -146.062 Base-Backbone interact. energy: 1.128 local terms energy: -176.269070 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -377.868707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.868707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.868707 (E_RNA) where: Base-Base interactions energy: -221.755 where: short stacking energy: -118.500 Base-Backbone interact. energy: -0.181 local terms energy: -155.932382 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -216.428088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.428088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.428088 (E_RNA) where: Base-Base interactions energy: -89.626 where: short stacking energy: -59.632 Base-Backbone interact. energy: 0.581 local terms energy: -127.383540 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -819.438391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.438391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.438391 (E_RNA) where: Base-Base interactions energy: -552.744 where: short stacking energy: -248.434 Base-Backbone interact. energy: -0.119 local terms energy: -266.574757 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -71.902 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: 397 Temperature: 0.950000 Total energy: -836.559834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.559834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.559834 (E_RNA) where: Base-Base interactions energy: -582.735 where: short stacking energy: -232.185 Base-Backbone interact. energy: -1.477 local terms energy: -252.347452 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -782.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.109324 (E_RNA) where: Base-Base interactions energy: -543.138 where: short stacking energy: -229.483 Base-Backbone interact. energy: -0.478 local terms energy: -238.493343 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -29.547 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -746.690977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.690977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.690977 (E_RNA) where: Base-Base interactions energy: -516.918 where: short stacking energy: -218.002 Base-Backbone interact. energy: -1.652 local terms energy: -228.121038 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -51.757 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: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -694.022361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.022361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.022361 (E_RNA) where: Base-Base interactions energy: -474.236 where: short stacking energy: -203.280 Base-Backbone interact. energy: -0.343 local terms energy: -219.443419 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -55.501 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -672.039622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.039622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.039622 (E_RNA) where: Base-Base interactions energy: -454.399 where: short stacking energy: -206.324 Base-Backbone interact. energy: -1.105 local terms energy: -216.535595 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -489.793178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.793178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.793178 (E_RNA) where: Base-Base interactions energy: -300.736 where: short stacking energy: -146.269 Base-Backbone interact. energy: -1.965 local terms energy: -187.092457 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -446.170856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.170856 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -134.452 Base-Backbone interact. energy: 0.113 local terms energy: -177.364254 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -492.204708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.204708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.204708 (E_RNA) where: Base-Base interactions energy: -315.685 where: short stacking energy: -140.195 Base-Backbone interact. energy: 0.848 local terms energy: -177.367863 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -38.410 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -221.338838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.338838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.338838 (E_RNA) where: Base-Base interactions energy: -90.991 where: short stacking energy: -65.472 Base-Backbone interact. energy: 0.988 local terms energy: -131.336007 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -13.849 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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -820.374920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.374920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.374920 (E_RNA) where: Base-Base interactions energy: -569.263 where: short stacking energy: -237.630 Base-Backbone interact. energy: -0.654 local terms energy: -250.457937 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -59.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -810.886346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.886346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.886346 (E_RNA) where: Base-Base interactions energy: -557.426 where: short stacking energy: -232.404 Base-Backbone interact. energy: -1.028 local terms energy: -252.432757 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -68.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -768.617676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.617676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.617676 (E_RNA) where: Base-Base interactions energy: -539.112 where: short stacking energy: -223.467 Base-Backbone interact. energy: 0.570 local terms energy: -230.075331 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -773.478039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.478039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.478039 (E_RNA) where: Base-Base interactions energy: -539.516 where: short stacking energy: -213.699 Base-Backbone interact. energy: -0.972 local terms energy: -232.989927 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -725.441969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.441969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.441969 (E_RNA) where: Base-Base interactions energy: -498.466 where: short stacking energy: -225.832 Base-Backbone interact. energy: -1.692 local terms energy: -225.284477 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -61.617 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: 398 Temperature: 1.150000 Total energy: -678.315872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.315872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.315872 (E_RNA) where: Base-Base interactions energy: -463.711 where: short stacking energy: -201.560 Base-Backbone interact. energy: 1.024 local terms energy: -215.628394 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -49.930 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: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -471.044997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.044997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.044997 (E_RNA) where: Base-Base interactions energy: -300.590 where: short stacking energy: -141.689 Base-Backbone interact. energy: -1.524 local terms energy: -168.930577 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -20.467 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -437.659635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.659635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.659635 (E_RNA) where: Base-Base interactions energy: -259.139 where: short stacking energy: -122.544 Base-Backbone interact. energy: -0.428 local terms energy: -178.093379 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -24.003 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -453.935592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.935592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.935592 (E_RNA) where: Base-Base interactions energy: -297.537 where: short stacking energy: -143.432 Base-Backbone interact. energy: 1.089 local terms energy: -157.487439 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -227.951491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.951491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.951491 (E_RNA) where: Base-Base interactions energy: -101.314 where: short stacking energy: -75.201 Base-Backbone interact. energy: 1.563 local terms energy: -128.200999 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: 7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -814.655607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.655607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.655607 (E_RNA) where: Base-Base interactions energy: -555.559 where: short stacking energy: -228.437 Base-Backbone interact. energy: -0.402 local terms energy: -258.694673 where: bonds (distance) C4'-P energy: -56.075 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -63.400 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: 399 Temperature: 0.950000 Total energy: -808.346074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.346074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.346074 (E_RNA) where: Base-Base interactions energy: -551.709 where: short stacking energy: -250.918 Base-Backbone interact. energy: -0.193 local terms energy: -256.443863 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -72.871 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -800.216996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.216996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.216996 (E_RNA) where: Base-Base interactions energy: -537.516 where: short stacking energy: -241.492 Base-Backbone interact. energy: -0.175 local terms energy: -262.526216 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -758.789997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.789997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.789997 (E_RNA) where: Base-Base interactions energy: -520.461 where: short stacking energy: -217.653 Base-Backbone interact. energy: -0.809 local terms energy: -237.520175 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -56.429 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: 399 Temperature: 1.100000 Total energy: -709.671800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.671800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.671800 (E_RNA) where: Base-Base interactions energy: -469.498 where: short stacking energy: -205.453 Base-Backbone interact. energy: -1.536 local terms energy: -238.637378 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -686.694547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.694547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.694547 (E_RNA) where: Base-Base interactions energy: -466.342 where: short stacking energy: -201.836 Base-Backbone interact. energy: -0.397 local terms energy: -219.955300 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -58.635 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -532.788266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.788266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.788266 (E_RNA) where: Base-Base interactions energy: -332.886 where: short stacking energy: -146.562 Base-Backbone interact. energy: 0.191 local terms energy: -200.093765 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -498.179712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.179712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.179712 (E_RNA) where: Base-Base interactions energy: -323.440 where: short stacking energy: -148.751 Base-Backbone interact. energy: 0.316 local terms energy: -175.055776 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -417.311037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.311037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.311037 (E_RNA) where: Base-Base interactions energy: -250.725 where: short stacking energy: -132.752 Base-Backbone interact. energy: 2.136 local terms energy: -168.721823 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -26.603 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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -224.767951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.767951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.767951 (E_RNA) where: Base-Base interactions energy: -98.901 where: short stacking energy: -63.661 Base-Backbone interact. energy: 0.005 local terms energy: -125.871528 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: 9.654 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: 400 Temperature: 0.900000 Total energy: -837.047545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.047545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.047545 (E_RNA) where: Base-Base interactions energy: -579.732 where: short stacking energy: -241.239 Base-Backbone interact. energy: -1.076 local terms energy: -256.238865 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -824.629599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.629599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.629599 (E_RNA) where: Base-Base interactions energy: -577.954 where: short stacking energy: -258.587 Base-Backbone interact. energy: 0.279 local terms energy: -246.953635 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -76.741 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -778.858820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.858820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.858820 (E_RNA) where: Base-Base interactions energy: -531.066 where: short stacking energy: -222.880 Base-Backbone interact. energy: -1.224 local terms energy: -246.568930 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -55.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -795.651087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.651087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.651087 (E_RNA) where: Base-Base interactions energy: -552.576 where: short stacking energy: -229.573 Base-Backbone interact. energy: 0.000 local terms energy: -243.075092 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -705.780407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.780407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.780407 (E_RNA) where: Base-Base interactions energy: -488.230 where: short stacking energy: -222.294 Base-Backbone interact. energy: -0.339 local terms energy: -217.212107 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -51.117 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: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -670.798978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.798978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.798978 (E_RNA) where: Base-Base interactions energy: -467.247 where: short stacking energy: -196.246 Base-Backbone interact. energy: -1.180 local terms energy: -202.371819 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -48.024 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: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -539.011774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.011774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.011774 (E_RNA) where: Base-Base interactions energy: -368.624 where: short stacking energy: -160.865 Base-Backbone interact. energy: 0.624 local terms energy: -171.012059 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -545.516500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.516500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.516500 (E_RNA) where: Base-Base interactions energy: -344.009 where: short stacking energy: -147.462 Base-Backbone interact. energy: -1.460 local terms energy: -200.047544 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -399.875588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.875588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.875588 (E_RNA) where: Base-Base interactions energy: -245.950 where: short stacking energy: -115.081 Base-Backbone interact. energy: 1.769 local terms energy: -155.694230 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -19.418 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -216.792097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.792097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.792097 (E_RNA) where: Base-Base interactions energy: -81.933 where: short stacking energy: -53.228 Base-Backbone interact. energy: -1.094 local terms energy: -133.765539 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: 10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -840.863285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.863285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.863285 (E_RNA) where: Base-Base interactions energy: -591.946 where: short stacking energy: -244.548 Base-Backbone interact. energy: -0.436 local terms energy: -248.481089 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -829.439028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.439028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.439028 (E_RNA) where: Base-Base interactions energy: -571.316 where: short stacking energy: -263.416 Base-Backbone interact. energy: -1.240 local terms energy: -256.883028 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -34.827 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -755.825450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.825450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.825450 (E_RNA) where: Base-Base interactions energy: -516.825 where: short stacking energy: -210.987 Base-Backbone interact. energy: -0.192 local terms energy: -238.808272 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -54.713 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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -756.166211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.166211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.166211 (E_RNA) where: Base-Base interactions energy: -513.488 where: short stacking energy: -227.600 Base-Backbone interact. energy: -2.428 local terms energy: -240.250341 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -65.230 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -691.691755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.691755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.691755 (E_RNA) where: Base-Base interactions energy: -464.954 where: short stacking energy: -204.351 Base-Backbone interact. energy: 0.924 local terms energy: -227.661870 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -674.050875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.050875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.050875 (E_RNA) where: Base-Base interactions energy: -457.039 where: short stacking energy: -206.704 Base-Backbone interact. energy: 0.117 local terms energy: -217.129156 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -61.024 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -554.811273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.811273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811273 (E_RNA) where: Base-Base interactions energy: -349.777 where: short stacking energy: -155.239 Base-Backbone interact. energy: -1.734 local terms energy: -203.300794 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -496.140721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.140721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.140721 (E_RNA) where: Base-Base interactions energy: -310.474 where: short stacking energy: -150.643 Base-Backbone interact. energy: -2.840 local terms energy: -182.826391 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -416.508275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.508275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.508275 (E_RNA) where: Base-Base interactions energy: -270.045 where: short stacking energy: -119.866 Base-Backbone interact. energy: 0.680 local terms energy: -147.143759 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -210.516488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.516488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.516488 (E_RNA) where: Base-Base interactions energy: -69.964 where: short stacking energy: -56.970 Base-Backbone interact. energy: 2.474 local terms energy: -143.026444 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -2.407 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -834.320170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.320170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.320170 (E_RNA) where: Base-Base interactions energy: -589.138 where: short stacking energy: -246.767 Base-Backbone interact. energy: -0.187 local terms energy: -244.995290 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -825.199687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.199687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.199687 (E_RNA) where: Base-Base interactions energy: -585.147 where: short stacking energy: -225.025 Base-Backbone interact. energy: -1.706 local terms energy: -238.347393 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -792.176992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.176992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.176992 (E_RNA) where: Base-Base interactions energy: -570.844 where: short stacking energy: -228.940 Base-Backbone interact. energy: -0.687 local terms energy: -220.646157 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -743.971874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.971874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.971874 (E_RNA) where: Base-Base interactions energy: -497.677 where: short stacking energy: -222.157 Base-Backbone interact. energy: -1.039 local terms energy: -245.256396 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -690.070899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.070899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.070899 (E_RNA) where: Base-Base interactions energy: -475.769 where: short stacking energy: -203.879 Base-Backbone interact. energy: -0.662 local terms energy: -213.639372 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -53.515 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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -630.268847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.268847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.268847 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -181.016 Base-Backbone interact. energy: -2.681 local terms energy: -205.665588 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -559.329777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329777 (E_RNA) where: Base-Base interactions energy: -356.166 where: short stacking energy: -168.526 Base-Backbone interact. energy: 1.685 local terms energy: -204.848320 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -500.639577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.639577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.639577 (E_RNA) where: Base-Base interactions energy: -316.582 where: short stacking energy: -144.714 Base-Backbone interact. energy: -1.423 local terms energy: -182.635043 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -455.008941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.008941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.008941 (E_RNA) where: Base-Base interactions energy: -280.280 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.775 local terms energy: -173.953208 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -30.690 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -221.908760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.908760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.908760 (E_RNA) where: Base-Base interactions energy: -83.222 where: short stacking energy: -77.322 Base-Backbone interact. energy: 0.176 local terms energy: -138.863155 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: 2.895 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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -827.601664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.601664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.601664 (E_RNA) where: Base-Base interactions energy: -590.191 where: short stacking energy: -255.201 Base-Backbone interact. energy: -0.223 local terms energy: -237.186828 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -62.148 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -788.873875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.873875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.873875 (E_RNA) where: Base-Base interactions energy: -547.196 where: short stacking energy: -213.855 Base-Backbone interact. energy: -1.655 local terms energy: -240.023280 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -56.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -819.862643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.862643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.862643 (E_RNA) where: Base-Base interactions energy: -569.547 where: short stacking energy: -231.388 Base-Backbone interact. energy: -0.628 local terms energy: -249.687181 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -65.567 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -785.811015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.811015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.811015 (E_RNA) where: Base-Base interactions energy: -538.005 where: short stacking energy: -224.428 Base-Backbone interact. energy: -0.377 local terms energy: -247.428798 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -68.345 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: 403 Temperature: 1.100000 Total energy: -702.187828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.187828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.187828 (E_RNA) where: Base-Base interactions energy: -484.356 where: short stacking energy: -200.178 Base-Backbone interact. energy: -1.621 local terms energy: -216.211529 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -52.317 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: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -655.428484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.428484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.428484 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -200.036 Base-Backbone interact. energy: 4.447 local terms energy: -217.791629 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -53.467 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -589.990341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.990341 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -179.578 Base-Backbone interact. energy: -2.124 local terms energy: -194.628919 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -518.858153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.858153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.858153 (E_RNA) where: Base-Base interactions energy: -312.385 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.576 local terms energy: -205.897418 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -41.381 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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -424.677317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.677317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.677317 (E_RNA) where: Base-Base interactions energy: -245.129 where: short stacking energy: -112.945 Base-Backbone interact. energy: 0.154 local terms energy: -179.702147 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -230.124176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.124176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124176 (E_RNA) where: Base-Base interactions energy: -97.694 where: short stacking energy: -73.191 Base-Backbone interact. energy: 3.670 local terms energy: -136.099882 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: 0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -818.899788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.899788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.899788 (E_RNA) where: Base-Base interactions energy: -569.423 where: short stacking energy: -233.657 Base-Backbone interact. energy: -1.773 local terms energy: -247.703410 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -787.228591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.228591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.228591 (E_RNA) where: Base-Base interactions energy: -541.494 where: short stacking energy: -215.448 Base-Backbone interact. energy: -0.743 local terms energy: -244.992347 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -39.788 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -782.601005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.601005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.601005 (E_RNA) where: Base-Base interactions energy: -536.111 where: short stacking energy: -235.907 Base-Backbone interact. energy: -2.130 local terms energy: -244.359528 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -78.363 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -785.965506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.965506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.965506 (E_RNA) where: Base-Base interactions energy: -558.106 where: short stacking energy: -219.088 Base-Backbone interact. energy: -1.470 local terms energy: -226.389566 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -62.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -687.517705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.517705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.517705 (E_RNA) where: Base-Base interactions energy: -471.312 where: short stacking energy: -205.841 Base-Backbone interact. energy: -0.261 local terms energy: -215.943866 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -681.256371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.256371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.256371 (E_RNA) where: Base-Base interactions energy: -460.718 where: short stacking energy: -213.855 Base-Backbone interact. energy: 1.515 local terms energy: -222.053885 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -37.193 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -621.387451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.387451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.387451 (E_RNA) where: Base-Base interactions energy: -437.478 where: short stacking energy: -165.539 Base-Backbone interact. energy: 7.071 local terms energy: -190.981004 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -499.503166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.503166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.503166 (E_RNA) where: Base-Base interactions energy: -315.562 where: short stacking energy: -145.355 Base-Backbone interact. energy: -1.418 local terms energy: -182.523391 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -30.687 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: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -422.371046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.371046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.371046 (E_RNA) where: Base-Base interactions energy: -248.790 where: short stacking energy: -115.557 Base-Backbone interact. energy: -1.144 local terms energy: -172.436942 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -201.999118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.999118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.999118 (E_RNA) where: Base-Base interactions energy: -73.525 where: short stacking energy: -59.570 Base-Backbone interact. energy: 4.089 local terms energy: -132.562676 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: 8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -821.439004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.439004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.439004 (E_RNA) where: Base-Base interactions energy: -568.440 where: short stacking energy: -246.859 Base-Backbone interact. energy: 0.676 local terms energy: -253.674398 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -63.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -795.777958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.777958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.777958 (E_RNA) where: Base-Base interactions energy: -543.142 where: short stacking energy: -215.753 Base-Backbone interact. energy: -1.370 local terms energy: -251.266308 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -56.535 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: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -790.835368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.835368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.835368 (E_RNA) where: Base-Base interactions energy: -536.676 where: short stacking energy: -234.437 Base-Backbone interact. energy: -1.563 local terms energy: -252.596906 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -70.018 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -808.630606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.630606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.630606 (E_RNA) where: Base-Base interactions energy: -565.675 where: short stacking energy: -238.455 Base-Backbone interact. energy: 0.067 local terms energy: -243.022529 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -69.728 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -713.115143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.115143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.115143 (E_RNA) where: Base-Base interactions energy: -498.609 where: short stacking energy: -216.231 Base-Backbone interact. energy: -1.682 local terms energy: -212.823578 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -56.776 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -640.052486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.052486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.052486 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -176.143 Base-Backbone interact. energy: -0.776 local terms energy: -198.375195 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -664.317516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.317516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.317516 (E_RNA) where: Base-Base interactions energy: -459.658 where: short stacking energy: -197.777 Base-Backbone interact. energy: -0.197 local terms energy: -204.463257 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -509.340186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.340186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.340186 (E_RNA) where: Base-Base interactions energy: -329.009 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.696 local terms energy: -179.635330 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -29.150 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -422.641220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.641220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.641220 (E_RNA) where: Base-Base interactions energy: -248.535 where: short stacking energy: -127.351 Base-Backbone interact. energy: 0.083 local terms energy: -174.190149 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -223.997461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.997461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.997461 (E_RNA) where: Base-Base interactions energy: -97.122 where: short stacking energy: -70.694 Base-Backbone interact. energy: -0.742 local terms energy: -126.133781 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: 0.434 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: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -833.998552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.998552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.998552 (E_RNA) where: Base-Base interactions energy: -564.832 where: short stacking energy: -238.429 Base-Backbone interact. energy: -1.578 local terms energy: -267.588933 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -798.294876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.294876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.294876 (E_RNA) where: Base-Base interactions energy: -558.964 where: short stacking energy: -218.748 Base-Backbone interact. energy: -2.383 local terms energy: -236.947651 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -802.791056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.791056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.791056 (E_RNA) where: Base-Base interactions energy: -559.125 where: short stacking energy: -220.312 Base-Backbone interact. energy: -0.586 local terms energy: -243.079980 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -69.868 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -763.794658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.794658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.794658 (E_RNA) where: Base-Base interactions energy: -527.642 where: short stacking energy: -220.057 Base-Backbone interact. energy: -0.986 local terms energy: -235.166241 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -64.600 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -713.997711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.997711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.997711 (E_RNA) where: Base-Base interactions energy: -492.169 where: short stacking energy: -203.167 Base-Backbone interact. energy: -0.879 local terms energy: -220.948874 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -680.064308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.064308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.064308 (E_RNA) where: Base-Base interactions energy: -468.690 where: short stacking energy: -192.795 Base-Backbone interact. energy: 1.907 local terms energy: -213.281080 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -54.122 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -646.782464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.782464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.782464 (E_RNA) where: Base-Base interactions energy: -452.543 where: short stacking energy: -198.300 Base-Backbone interact. energy: -0.717 local terms energy: -193.522682 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -47.479 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -480.697830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.697830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.697830 (E_RNA) where: Base-Base interactions energy: -288.524 where: short stacking energy: -128.865 Base-Backbone interact. energy: -1.279 local terms energy: -190.895189 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -463.705222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.705222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.705222 (E_RNA) where: Base-Base interactions energy: -308.137 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.737 local terms energy: -154.831111 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -206.674098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.674098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.674098 (E_RNA) where: Base-Base interactions energy: -70.056 where: short stacking energy: -46.560 Base-Backbone interact. energy: -0.372 local terms energy: -136.246619 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: 15.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -825.700996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.700996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.700996 (E_RNA) where: Base-Base interactions energy: -579.212 where: short stacking energy: -246.661 Base-Backbone interact. energy: -0.625 local terms energy: -245.864420 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -810.888060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.888060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.888060 (E_RNA) where: Base-Base interactions energy: -564.132 where: short stacking energy: -229.212 Base-Backbone interact. energy: -1.691 local terms energy: -245.064934 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -67.393 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -780.854436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.854436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.854436 (E_RNA) where: Base-Base interactions energy: -532.057 where: short stacking energy: -232.955 Base-Backbone interact. energy: -1.586 local terms energy: -247.211036 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -36.387 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: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -757.587702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.587702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.587702 (E_RNA) where: Base-Base interactions energy: -498.974 where: short stacking energy: -212.088 Base-Backbone interact. energy: -0.113 local terms energy: -258.500672 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -725.420532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.420532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.420532 (E_RNA) where: Base-Base interactions energy: -491.600 where: short stacking energy: -213.114 Base-Backbone interact. energy: -0.817 local terms energy: -233.004198 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -58.212 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: 407 Temperature: 1.150000 Total energy: -692.698739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.698739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.698739 (E_RNA) where: Base-Base interactions energy: -467.604 where: short stacking energy: -202.673 Base-Backbone interact. energy: -2.035 local terms energy: -223.059545 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -29.155 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -652.632331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.632331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.632331 (E_RNA) where: Base-Base interactions energy: -441.049 where: short stacking energy: -176.427 Base-Backbone interact. energy: -1.516 local terms energy: -210.067719 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -51.319 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -497.599443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.599443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.599443 (E_RNA) where: Base-Base interactions energy: -301.483 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.391 local terms energy: -195.725191 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -31.874 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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -478.409872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.409872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.409872 (E_RNA) where: Base-Base interactions energy: -296.483 where: short stacking energy: -130.699 Base-Backbone interact. energy: -0.833 local terms energy: -181.094395 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -23.026 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -229.823590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.823590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.823590 (E_RNA) where: Base-Base interactions energy: -84.687 where: short stacking energy: -51.699 Base-Backbone interact. energy: -1.157 local terms energy: -143.979972 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: 2.816 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -824.304466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.304466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.304466 (E_RNA) where: Base-Base interactions energy: -586.942 where: short stacking energy: -251.951 Base-Backbone interact. energy: -1.222 local terms energy: -236.141181 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -62.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -814.314939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.314939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.314939 (E_RNA) where: Base-Base interactions energy: -561.905 where: short stacking energy: -232.711 Base-Backbone interact. energy: 4.660 local terms energy: -257.069606 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -64.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -774.458416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.458416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.458416 (E_RNA) where: Base-Base interactions energy: -543.621 where: short stacking energy: -234.549 Base-Backbone interact. energy: -0.383 local terms energy: -230.453870 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -753.166451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.166451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.166451 (E_RNA) where: Base-Base interactions energy: -503.957 where: short stacking energy: -215.222 Base-Backbone interact. energy: -0.286 local terms energy: -248.923769 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -708.672370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.672370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.672370 (E_RNA) where: Base-Base interactions energy: -483.021 where: short stacking energy: -224.587 Base-Backbone interact. energy: -0.271 local terms energy: -225.379817 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -66.270 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: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -684.008356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.008356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.008356 (E_RNA) where: Base-Base interactions energy: -470.749 where: short stacking energy: -199.636 Base-Backbone interact. energy: -0.548 local terms energy: -212.711950 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -646.191593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.191593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.191593 (E_RNA) where: Base-Base interactions energy: -428.183 where: short stacking energy: -174.773 Base-Backbone interact. energy: -2.558 local terms energy: -215.449834 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -487.320894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.320894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.320894 (E_RNA) where: Base-Base interactions energy: -301.634 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.373 local terms energy: -185.313167 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -31.885 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -451.804802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.804802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.804802 (E_RNA) where: Base-Base interactions energy: -291.416 where: short stacking energy: -146.756 Base-Backbone interact. energy: 5.171 local terms energy: -165.560467 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -210.192163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.192163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.192163 (E_RNA) where: Base-Base interactions energy: -78.628 where: short stacking energy: -64.240 Base-Backbone interact. energy: 0.283 local terms energy: -131.847182 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -2.637 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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -835.532864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.532864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.532864 (E_RNA) where: Base-Base interactions energy: -578.821 where: short stacking energy: -248.542 Base-Backbone interact. energy: 2.882 local terms energy: -259.593568 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -62.338 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: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -809.074114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.074114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.074114 (E_RNA) where: Base-Base interactions energy: -546.087 where: short stacking energy: -235.788 Base-Backbone interact. energy: -1.629 local terms energy: -261.357594 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -796.259934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.259934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.259934 (E_RNA) where: Base-Base interactions energy: -546.237 where: short stacking energy: -233.645 Base-Backbone interact. energy: -0.262 local terms energy: -249.760689 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -62.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -744.980765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.980765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.980765 (E_RNA) where: Base-Base interactions energy: -494.068 where: short stacking energy: -209.775 Base-Backbone interact. energy: -2.323 local terms energy: -248.589630 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -722.455023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.455023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.455023 (E_RNA) where: Base-Base interactions energy: -478.864 where: short stacking energy: -213.202 Base-Backbone interact. energy: -0.308 local terms energy: -243.282992 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -713.752571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.752571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.752571 (E_RNA) where: Base-Base interactions energy: -472.750 where: short stacking energy: -205.748 Base-Backbone interact. energy: -2.028 local terms energy: -238.974885 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -55.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -662.144289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.144289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.144289 (E_RNA) where: Base-Base interactions energy: -452.510 where: short stacking energy: -182.272 Base-Backbone interact. energy: -0.791 local terms energy: -208.843510 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -455.549434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.549434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.549434 (E_RNA) where: Base-Base interactions energy: -267.928 where: short stacking energy: -125.148 Base-Backbone interact. energy: -1.066 local terms energy: -186.555045 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -439.293786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.293786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.293786 (E_RNA) where: Base-Base interactions energy: -278.650 where: short stacking energy: -124.852 Base-Backbone interact. energy: 1.308 local terms energy: -161.951753 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -223.112020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.112020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.112020 (E_RNA) where: Base-Base interactions energy: -71.178 where: short stacking energy: -64.914 Base-Backbone interact. energy: -0.468 local terms energy: -151.465431 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -824.824307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.824307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.824307 (E_RNA) where: Base-Base interactions energy: -561.883 where: short stacking energy: -252.226 Base-Backbone interact. energy: 1.302 local terms energy: -264.243981 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -71.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -806.905420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.905420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.905420 (E_RNA) where: Base-Base interactions energy: -558.966 where: short stacking energy: -222.360 Base-Backbone interact. energy: -0.349 local terms energy: -247.590321 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -797.751789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.751789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.751789 (E_RNA) where: Base-Base interactions energy: -555.532 where: short stacking energy: -228.905 Base-Backbone interact. energy: -0.893 local terms energy: -241.326726 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -705.130424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.130424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.130424 (E_RNA) where: Base-Base interactions energy: -479.079 where: short stacking energy: -201.506 Base-Backbone interact. energy: -0.323 local terms energy: -225.728107 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -728.045501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.045501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.045501 (E_RNA) where: Base-Base interactions energy: -480.897 where: short stacking energy: -213.831 Base-Backbone interact. energy: -0.871 local terms energy: -246.277729 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -703.203063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.203063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.203063 (E_RNA) where: Base-Base interactions energy: -489.986 where: short stacking energy: -213.190 Base-Backbone interact. energy: 1.033 local terms energy: -214.249701 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -620.445589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.445589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.445589 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -193.397 Base-Backbone interact. energy: -1.351 local terms energy: -186.660818 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -473.576103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.576103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.576103 (E_RNA) where: Base-Base interactions energy: -299.650 where: short stacking energy: -147.209 Base-Backbone interact. energy: 1.033 local terms energy: -174.958986 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -437.474374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.474374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.474374 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -131.355 Base-Backbone interact. energy: -1.270 local terms energy: -171.722963 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -19.258 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -212.693303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.693303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.693303 (E_RNA) where: Base-Base interactions energy: -68.425 where: short stacking energy: -66.420 Base-Backbone interact. energy: -1.026 local terms energy: -143.242545 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -818.010802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.010802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.010802 (E_RNA) where: Base-Base interactions energy: -562.872 where: short stacking energy: -242.568 Base-Backbone interact. energy: -1.516 local terms energy: -253.622963 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -805.305856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.305856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.305856 (E_RNA) where: Base-Base interactions energy: -562.185 where: short stacking energy: -226.900 Base-Backbone interact. energy: 0.221 local terms energy: -243.342430 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -820.424625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.424625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.424625 (E_RNA) where: Base-Base interactions energy: -559.454 where: short stacking energy: -236.569 Base-Backbone interact. energy: -0.072 local terms energy: -260.898370 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -734.510625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.510625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.510625 (E_RNA) where: Base-Base interactions energy: -502.320 where: short stacking energy: -231.471 Base-Backbone interact. energy: 0.288 local terms energy: -232.478010 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -722.659640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.659640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.659640 (E_RNA) where: Base-Base interactions energy: -503.581 where: short stacking energy: -219.017 Base-Backbone interact. energy: -1.219 local terms energy: -217.859171 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -696.927337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.927337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.927337 (E_RNA) where: Base-Base interactions energy: -491.429 where: short stacking energy: -227.882 Base-Backbone interact. energy: -1.449 local terms energy: -204.049187 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -645.084507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.084507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.084507 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -172.057 Base-Backbone interact. energy: -0.284 local terms energy: -203.149291 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -43.398 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: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -459.135419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.135419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.135419 (E_RNA) where: Base-Base interactions energy: -290.770 where: short stacking energy: -138.083 Base-Backbone interact. energy: -1.035 local terms energy: -167.330320 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -24.361 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: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -464.147960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.147960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.147960 (E_RNA) where: Base-Base interactions energy: -291.013 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.152 local terms energy: -172.982784 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -216.296807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.296807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.296807 (E_RNA) where: Base-Base interactions energy: -87.528 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.708 local terms energy: -128.061404 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: 11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -827.717646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.717646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.717646 (E_RNA) where: Base-Base interactions energy: -571.701 where: short stacking energy: -239.557 Base-Backbone interact. energy: -1.298 local terms energy: -254.718630 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -64.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -801.635420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.635420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.635420 (E_RNA) where: Base-Base interactions energy: -558.559 where: short stacking energy: -243.698 Base-Backbone interact. energy: -0.975 local terms energy: -242.101174 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -799.647497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.647497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.647497 (E_RNA) where: Base-Base interactions energy: -549.991 where: short stacking energy: -225.867 Base-Backbone interact. energy: -0.963 local terms energy: -248.693475 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -70.344 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -753.602288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.602288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.602288 (E_RNA) where: Base-Base interactions energy: -519.657 where: short stacking energy: -241.585 Base-Backbone interact. energy: 0.656 local terms energy: -234.601250 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -703.080079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.080079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.080079 (E_RNA) where: Base-Base interactions energy: -487.997 where: short stacking energy: -212.635 Base-Backbone interact. energy: 0.173 local terms energy: -215.256066 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -51.571 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -695.813618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.813618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.813618 (E_RNA) where: Base-Base interactions energy: -473.262 where: short stacking energy: -195.931 Base-Backbone interact. energy: -0.112 local terms energy: -222.439988 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -59.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -610.057241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.057241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057241 (E_RNA) where: Base-Base interactions energy: -414.400 where: short stacking energy: -182.369 Base-Backbone interact. energy: 2.403 local terms energy: -198.059733 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -468.574042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.574042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.574042 (E_RNA) where: Base-Base interactions energy: -292.396 where: short stacking energy: -134.479 Base-Backbone interact. energy: -0.005 local terms energy: -176.173141 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -419.513581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.513581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.513581 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -129.187 Base-Backbone interact. energy: 1.419 local terms energy: -161.800500 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -226.982855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.982855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.982855 (E_RNA) where: Base-Base interactions energy: -75.734 where: short stacking energy: -56.443 Base-Backbone interact. energy: -0.285 local terms energy: -150.964471 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -0.630 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -812.758127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.758127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.758127 (E_RNA) where: Base-Base interactions energy: -569.871 where: short stacking energy: -236.555 Base-Backbone interact. energy: -0.668 local terms energy: -242.219076 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -805.926547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.926547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.926547 (E_RNA) where: Base-Base interactions energy: -555.489 where: short stacking energy: -243.042 Base-Backbone interact. energy: -1.755 local terms energy: -248.682490 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -792.323265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.323265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.323265 (E_RNA) where: Base-Base interactions energy: -531.871 where: short stacking energy: -218.233 Base-Backbone interact. energy: -3.423 local terms energy: -257.028870 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -741.357240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.357240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.357240 (E_RNA) where: Base-Base interactions energy: -505.219 where: short stacking energy: -229.607 Base-Backbone interact. energy: -1.352 local terms energy: -234.786332 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -69.696 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -729.071891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.071891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.071891 (E_RNA) where: Base-Base interactions energy: -506.514 where: short stacking energy: -208.109 Base-Backbone interact. energy: -0.070 local terms energy: -222.487701 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -50.633 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -698.650930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.650930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.650930 (E_RNA) where: Base-Base interactions energy: -468.410 where: short stacking energy: -189.189 Base-Backbone interact. energy: -0.730 local terms energy: -229.510894 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -30.666 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -643.738106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.738106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.738106 (E_RNA) where: Base-Base interactions energy: -447.857 where: short stacking energy: -194.170 Base-Backbone interact. energy: 3.083 local terms energy: -198.964499 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -454.289009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.289009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.289009 (E_RNA) where: Base-Base interactions energy: -272.311 where: short stacking energy: -130.869 Base-Backbone interact. energy: -1.401 local terms energy: -180.577555 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -21.365 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -441.917196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.917196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.917196 (E_RNA) where: Base-Base interactions energy: -274.672 where: short stacking energy: -127.827 Base-Backbone interact. energy: -0.969 local terms energy: -166.275770 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -187.182771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.182771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.182771 (E_RNA) where: Base-Base interactions energy: -56.364 where: short stacking energy: -52.883 Base-Backbone interact. energy: -0.980 local terms energy: -129.837873 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: 12.764 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -825.753101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.753101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.753101 (E_RNA) where: Base-Base interactions energy: -584.667 where: short stacking energy: -240.502 Base-Backbone interact. energy: -0.156 local terms energy: -240.930058 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -67.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -778.900972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.900972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.900972 (E_RNA) where: Base-Base interactions energy: -526.264 where: short stacking energy: -218.778 Base-Backbone interact. energy: -0.692 local terms energy: -251.944326 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -807.725245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.725245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.725245 (E_RNA) where: Base-Base interactions energy: -559.274 where: short stacking energy: -224.161 Base-Backbone interact. energy: -0.723 local terms energy: -247.727821 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -729.963071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.963071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.963071 (E_RNA) where: Base-Base interactions energy: -488.318 where: short stacking energy: -229.754 Base-Backbone interact. energy: -0.435 local terms energy: -241.210003 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -69.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -728.802280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.802280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.802280 (E_RNA) where: Base-Base interactions energy: -497.504 where: short stacking energy: -221.483 Base-Backbone interact. energy: -1.471 local terms energy: -229.827716 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -58.776 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: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -678.876779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.876779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.876779 (E_RNA) where: Base-Base interactions energy: -475.041 where: short stacking energy: -185.605 Base-Backbone interact. energy: 2.761 local terms energy: -206.595887 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -645.845396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.845396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.845396 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -184.090 Base-Backbone interact. energy: -0.581 local terms energy: -201.674455 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -42.266 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: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -453.928864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.928864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.928864 (E_RNA) where: Base-Base interactions energy: -292.475 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.491 local terms energy: -160.963645 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -26.449 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -434.199099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.199099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.199099 (E_RNA) where: Base-Base interactions energy: -269.763 where: short stacking energy: -143.801 Base-Backbone interact. energy: -1.008 local terms energy: -163.427869 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -26.431 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: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -189.825132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.825132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.825132 (E_RNA) where: Base-Base interactions energy: -64.084 where: short stacking energy: -53.399 Base-Backbone interact. energy: -1.435 local terms energy: -124.305558 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: 13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -832.883783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.883783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.883783 (E_RNA) where: Base-Base interactions energy: -587.874 where: short stacking energy: -233.732 Base-Backbone interact. energy: -1.451 local terms energy: -243.558704 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -57.545 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: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -834.470102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.470102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.470102 (E_RNA) where: Base-Base interactions energy: -570.133 where: short stacking energy: -248.524 Base-Backbone interact. energy: -1.932 local terms energy: -262.404916 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -778.181160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.181160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.181160 (E_RNA) where: Base-Base interactions energy: -524.509 where: short stacking energy: -221.763 Base-Backbone interact. energy: -0.771 local terms energy: -252.901597 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -69.895 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: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -743.952172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.952172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.952172 (E_RNA) where: Base-Base interactions energy: -513.241 where: short stacking energy: -226.246 Base-Backbone interact. energy: -0.890 local terms energy: -229.821301 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -34.923 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -704.729322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.729322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.729322 (E_RNA) where: Base-Base interactions energy: -471.537 where: short stacking energy: -202.319 Base-Backbone interact. energy: -0.446 local terms energy: -232.745959 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -662.745680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.745680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.745680 (E_RNA) where: Base-Base interactions energy: -467.829 where: short stacking energy: -184.898 Base-Backbone interact. energy: -0.890 local terms energy: -194.026720 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -21.791 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -672.455736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.455736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.455736 (E_RNA) where: Base-Base interactions energy: -462.870 where: short stacking energy: -187.514 Base-Backbone interact. energy: -1.222 local terms energy: -208.364443 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -491.351288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.351288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351288 (E_RNA) where: Base-Base interactions energy: -305.939 where: short stacking energy: -142.980 Base-Backbone interact. energy: 1.007 local terms energy: -186.419566 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -33.269 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: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -413.061028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.061028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.061028 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -116.029 Base-Backbone interact. energy: -1.556 local terms energy: -164.080279 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -215.914620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.914620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.914620 (E_RNA) where: Base-Base interactions energy: -75.358 where: short stacking energy: -64.740 Base-Backbone interact. energy: -1.025 local terms energy: -139.531636 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: 5.218 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: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -838.659026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.659026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.659026 (E_RNA) where: Base-Base interactions energy: -569.747 where: short stacking energy: -243.681 Base-Backbone interact. energy: -2.012 local terms energy: -266.900369 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -72.140 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: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -808.121496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.121496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.121496 (E_RNA) where: Base-Base interactions energy: -542.476 where: short stacking energy: -227.649 Base-Backbone interact. energy: -1.300 local terms energy: -264.345126 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -67.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -784.134961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.134961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.134961 (E_RNA) where: Base-Base interactions energy: -521.928 where: short stacking energy: -229.448 Base-Backbone interact. energy: -0.255 local terms energy: -261.952623 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -69.262 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: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -743.777122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.777122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.777122 (E_RNA) where: Base-Base interactions energy: -510.513 where: short stacking energy: -227.314 Base-Backbone interact. energy: -0.068 local terms energy: -233.196862 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -719.577481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.577481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.577481 (E_RNA) where: Base-Base interactions energy: -489.642 where: short stacking energy: -214.986 Base-Backbone interact. energy: -0.362 local terms energy: -229.573110 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -681.972086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.972086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.972086 (E_RNA) where: Base-Base interactions energy: -471.946 where: short stacking energy: -201.794 Base-Backbone interact. energy: -0.489 local terms energy: -209.536791 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.308 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -516.924802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.924802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.924802 (E_RNA) where: Base-Base interactions energy: -343.122 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.621 local terms energy: -173.181578 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -32.274 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: 416 Temperature: 1.250000 Total energy: -634.711487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.711487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.711487 (E_RNA) where: Base-Base interactions energy: -449.417 where: short stacking energy: -190.074 Base-Backbone interact. energy: 0.026 local terms energy: -185.320889 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -406.547948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.547948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.547948 (E_RNA) where: Base-Base interactions energy: -248.464 where: short stacking energy: -106.475 Base-Backbone interact. energy: 0.798 local terms energy: -158.882716 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -23.429 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -222.197219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.197219 (E_RNA) where: Base-Base interactions energy: -88.518 where: short stacking energy: -73.565 Base-Backbone interact. energy: -0.097 local terms energy: -133.582058 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -2.316 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: 417 Temperature: 0.900000 Total energy: -847.712175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.712175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.712175 (E_RNA) where: Base-Base interactions energy: -591.712 where: short stacking energy: -251.713 Base-Backbone interact. energy: -3.987 local terms energy: -252.012736 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -72.759 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -816.143527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.143527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.143527 (E_RNA) where: Base-Base interactions energy: -574.591 where: short stacking energy: -233.659 Base-Backbone interact. energy: 0.275 local terms energy: -241.827874 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -779.107842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.107842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.107842 (E_RNA) where: Base-Base interactions energy: -526.118 where: short stacking energy: -230.454 Base-Backbone interact. energy: -0.242 local terms energy: -252.747416 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -718.811346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.811346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.811346 (E_RNA) where: Base-Base interactions energy: -483.276 where: short stacking energy: -198.924 Base-Backbone interact. energy: -1.438 local terms energy: -234.098271 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -59.934 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: 417 Temperature: 1.100000 Total energy: -735.186858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.186858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.186858 (E_RNA) where: Base-Base interactions energy: -500.086 where: short stacking energy: -227.766 Base-Backbone interact. energy: -0.435 local terms energy: -234.665475 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -61.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -670.023769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.023769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.023769 (E_RNA) where: Base-Base interactions energy: -460.573 where: short stacking energy: -185.418 Base-Backbone interact. energy: -2.217 local terms energy: -207.233849 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -44.705 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -513.519913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.519913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.519913 (E_RNA) where: Base-Base interactions energy: -316.130 where: short stacking energy: -141.153 Base-Backbone interact. energy: -1.163 local terms energy: -196.227216 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -632.987853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.987853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.987853 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -182.671 Base-Backbone interact. energy: -0.084 local terms energy: -190.979128 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -415.597995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.597995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.597995 (E_RNA) where: Base-Base interactions energy: -246.174 where: short stacking energy: -122.037 Base-Backbone interact. energy: -0.398 local terms energy: -169.026221 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -24.319 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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -203.203460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.203460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.203460 (E_RNA) where: Base-Base interactions energy: -59.691 where: short stacking energy: -52.613 Base-Backbone interact. energy: -0.636 local terms energy: -142.876326 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -18.695 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: 418 Temperature: 0.900000 Total energy: -854.049966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.049966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.049966 (E_RNA) where: Base-Base interactions energy: -581.374 where: short stacking energy: -252.702 Base-Backbone interact. energy: 0.213 local terms energy: -272.888182 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -835.207624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.207624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.207624 (E_RNA) where: Base-Base interactions energy: -590.865 where: short stacking energy: -238.176 Base-Backbone interact. energy: -0.627 local terms energy: -243.715448 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -62.242 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -780.962344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.962344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.962344 (E_RNA) where: Base-Base interactions energy: -524.018 where: short stacking energy: -226.724 Base-Backbone interact. energy: -0.888 local terms energy: -256.057061 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -67.553 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: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -703.669871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.669871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.669871 (E_RNA) where: Base-Base interactions energy: -476.309 where: short stacking energy: -222.060 Base-Backbone interact. energy: -1.649 local terms energy: -225.711763 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -747.190454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.190454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.190454 (E_RNA) where: Base-Base interactions energy: -505.339 where: short stacking energy: -219.303 Base-Backbone interact. energy: -0.515 local terms energy: -241.335684 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -681.713212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.713212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.713212 (E_RNA) where: Base-Base interactions energy: -472.066 where: short stacking energy: -195.478 Base-Backbone interact. energy: -0.193 local terms energy: -209.453527 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -671.075345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.075345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.075345 (E_RNA) where: Base-Base interactions energy: -462.726 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.469 local terms energy: -207.880987 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -483.633859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.633859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.633859 (E_RNA) where: Base-Base interactions energy: -310.963 where: short stacking energy: -145.603 Base-Backbone interact. energy: -1.063 local terms energy: -171.607654 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -34.012 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -441.557425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.557425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.557425 (E_RNA) where: Base-Base interactions energy: -268.908 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.700 local terms energy: -171.949592 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -215.633579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.633579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.633579 (E_RNA) where: Base-Base interactions energy: -63.187 where: short stacking energy: -53.832 Base-Backbone interact. energy: 0.324 local terms energy: -152.771231 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -842.195545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.195545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.195545 (E_RNA) where: Base-Base interactions energy: -580.888 where: short stacking energy: -237.808 Base-Backbone interact. energy: -0.979 local terms energy: -260.328807 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -838.540998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.540998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.540998 (E_RNA) where: Base-Base interactions energy: -579.243 where: short stacking energy: -238.090 Base-Backbone interact. energy: -1.872 local terms energy: -257.426297 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -68.344 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: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -789.111242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.111242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.111242 (E_RNA) where: Base-Base interactions energy: -530.141 where: short stacking energy: -232.468 Base-Backbone interact. energy: -0.220 local terms energy: -258.750762 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -755.936032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.936032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.936032 (E_RNA) where: Base-Base interactions energy: -519.890 where: short stacking energy: -223.765 Base-Backbone interact. energy: -2.879 local terms energy: -233.166627 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -658.855127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.855127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.855127 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -207.695 Base-Backbone interact. energy: -0.930 local terms energy: -220.391706 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -52.117 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -645.153433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.153433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.153433 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -184.129 Base-Backbone interact. energy: -0.733 local terms energy: -205.003724 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -47.975 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: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -650.172927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.172927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.172927 (E_RNA) where: Base-Base interactions energy: -442.597 where: short stacking energy: -196.204 Base-Backbone interact. energy: 0.073 local terms energy: -207.649781 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -490.771913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.771913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.771913 (E_RNA) where: Base-Base interactions energy: -298.672 where: short stacking energy: -136.381 Base-Backbone interact. energy: 0.587 local terms energy: -192.686928 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -419.012077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.012077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.012077 (E_RNA) where: Base-Base interactions energy: -256.419 where: short stacking energy: -114.382 Base-Backbone interact. energy: 4.613 local terms energy: -167.205679 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -203.153700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.153700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.153700 (E_RNA) where: Base-Base interactions energy: -64.743 where: short stacking energy: -64.452 Base-Backbone interact. energy: -0.954 local terms energy: -137.456222 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: 6.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -846.840308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.840308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.840308 (E_RNA) where: Base-Base interactions energy: -588.233 where: short stacking energy: -250.065 Base-Backbone interact. energy: -0.858 local terms energy: -257.749068 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -63.433 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -824.604691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.604691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.604691 (E_RNA) where: Base-Base interactions energy: -559.581 where: short stacking energy: -229.517 Base-Backbone interact. energy: -1.992 local terms energy: -263.031078 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -784.018014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.018014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.018014 (E_RNA) where: Base-Base interactions energy: -537.139 where: short stacking energy: -233.074 Base-Backbone interact. energy: 0.056 local terms energy: -246.934379 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -62.766 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -735.563899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.563899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.563899 (E_RNA) where: Base-Base interactions energy: -488.273 where: short stacking energy: -222.263 Base-Backbone interact. energy: -0.563 local terms energy: -246.728569 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -65.641 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -675.519121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.519121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.519121 (E_RNA) where: Base-Base interactions energy: -469.131 where: short stacking energy: -199.211 Base-Backbone interact. energy: 4.101 local terms energy: -210.489378 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -681.386263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.386263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.386263 (E_RNA) where: Base-Base interactions energy: -464.061 where: short stacking energy: -207.305 Base-Backbone interact. energy: -1.617 local terms energy: -215.707481 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -56.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -660.634501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.634501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.634501 (E_RNA) where: Base-Base interactions energy: -444.622 where: short stacking energy: -176.927 Base-Backbone interact. energy: -1.201 local terms energy: -214.812000 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -525.335149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.335149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.335149 (E_RNA) where: Base-Base interactions energy: -321.564 where: short stacking energy: -141.788 Base-Backbone interact. energy: -1.205 local terms energy: -202.566822 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -398.124815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.124815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.124815 (E_RNA) where: Base-Base interactions energy: -241.109 where: short stacking energy: -125.208 Base-Backbone interact. energy: -1.611 local terms energy: -155.404628 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -199.010121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.010121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.010121 (E_RNA) where: Base-Base interactions energy: -92.702 where: short stacking energy: -70.310 Base-Backbone interact. energy: 4.599 local terms energy: -110.907373 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: 7.316 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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -836.512536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.512536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.512536 (E_RNA) where: Base-Base interactions energy: -599.241 where: short stacking energy: -246.379 Base-Backbone interact. energy: -0.490 local terms energy: -236.781628 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -65.177 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: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -826.372821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.372821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.372821 (E_RNA) where: Base-Base interactions energy: -566.181 where: short stacking energy: -231.754 Base-Backbone interact. energy: -1.641 local terms energy: -258.550970 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -73.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -776.692790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.692790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.692790 (E_RNA) where: Base-Base interactions energy: -538.469 where: short stacking energy: -223.432 Base-Backbone interact. energy: -1.482 local terms energy: -236.741928 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -62.679 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: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -753.004999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.004999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.004999 (E_RNA) where: Base-Base interactions energy: -513.396 where: short stacking energy: -220.445 Base-Backbone interact. energy: -0.913 local terms energy: -238.696106 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -676.871356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.871356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.871356 (E_RNA) where: Base-Base interactions energy: -473.979 where: short stacking energy: -198.717 Base-Backbone interact. energy: 0.495 local terms energy: -203.387452 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -51.385 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -661.444915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.444915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.444915 (E_RNA) where: Base-Base interactions energy: -471.404 where: short stacking energy: -207.661 Base-Backbone interact. energy: -1.780 local terms energy: -188.260562 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -36.509 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: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -656.144524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.144524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.144524 (E_RNA) where: Base-Base interactions energy: -451.834 where: short stacking energy: -188.725 Base-Backbone interact. energy: -1.692 local terms energy: -202.618700 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -59.380 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -490.662246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.662246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.662246 (E_RNA) where: Base-Base interactions energy: -319.654 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.012 local terms energy: -170.995641 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -32.264 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -422.478754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.478754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.478754 (E_RNA) where: Base-Base interactions energy: -261.849 where: short stacking energy: -123.484 Base-Backbone interact. energy: 0.517 local terms energy: -161.146938 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -214.689773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.689773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.689773 (E_RNA) where: Base-Base interactions energy: -94.008 where: short stacking energy: -63.010 Base-Backbone interact. energy: 5.804 local terms energy: -126.485796 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: 2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -856.128156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.128156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.128156 (E_RNA) where: Base-Base interactions energy: -595.838 where: short stacking energy: -234.145 Base-Backbone interact. energy: -2.013 local terms energy: -258.277317 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -44.200 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: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -828.307889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.307889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.307889 (E_RNA) where: Base-Base interactions energy: -583.983 where: short stacking energy: -238.959 Base-Backbone interact. energy: -0.782 local terms energy: -243.543438 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -764.522808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.522808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.522808 (E_RNA) where: Base-Base interactions energy: -523.954 where: short stacking energy: -216.434 Base-Backbone interact. energy: -2.960 local terms energy: -237.609721 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -744.074546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.074546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.074546 (E_RNA) where: Base-Base interactions energy: -522.980 where: short stacking energy: -218.750 Base-Backbone interact. energy: 0.289 local terms energy: -221.383745 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -671.510456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.510456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.510456 (E_RNA) where: Base-Base interactions energy: -463.734 where: short stacking energy: -196.397 Base-Backbone interact. energy: -0.104 local terms energy: -207.672695 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -669.626424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.626424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.626424 (E_RNA) where: Base-Base interactions energy: -448.806 where: short stacking energy: -200.801 Base-Backbone interact. energy: -1.922 local terms energy: -218.898372 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -38.310 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -664.456654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.456654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.456654 (E_RNA) where: Base-Base interactions energy: -448.832 where: short stacking energy: -196.952 Base-Backbone interact. energy: -0.886 local terms energy: -214.739067 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -504.565542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.565542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.565542 (E_RNA) where: Base-Base interactions energy: -315.914 where: short stacking energy: -140.875 Base-Backbone interact. energy: -1.117 local terms energy: -187.534408 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -34.294 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: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -385.537788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.537788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.537788 (E_RNA) where: Base-Base interactions energy: -240.305 where: short stacking energy: -114.584 Base-Backbone interact. energy: 1.551 local terms energy: -146.783448 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -208.526142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.526142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.526142 (E_RNA) where: Base-Base interactions energy: -70.070 where: short stacking energy: -61.298 Base-Backbone interact. energy: -0.612 local terms energy: -137.843527 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: 0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -853.962558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.962558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.962558 (E_RNA) where: Base-Base interactions energy: -600.928 where: short stacking energy: -228.148 Base-Backbone interact. energy: -0.333 local terms energy: -252.701033 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -35.741 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -800.968619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.968619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.968619 (E_RNA) where: Base-Base interactions energy: -546.869 where: short stacking energy: -216.670 Base-Backbone interact. energy: -1.309 local terms energy: -252.790087 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -47.592 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -760.440666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.440666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.440666 (E_RNA) where: Base-Base interactions energy: -515.940 where: short stacking energy: -224.421 Base-Backbone interact. energy: -1.998 local terms energy: -242.502301 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -60.706 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -755.779302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.779302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.779302 (E_RNA) where: Base-Base interactions energy: -516.051 where: short stacking energy: -228.752 Base-Backbone interact. energy: -0.831 local terms energy: -238.897582 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -692.920710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.920710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.920710 (E_RNA) where: Base-Base interactions energy: -463.365 where: short stacking energy: -199.886 Base-Backbone interact. energy: -1.044 local terms energy: -228.511944 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -38.356 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -682.315834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.315834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.315834 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -183.837 Base-Backbone interact. energy: -1.237 local terms energy: -237.045242 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -644.334490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.334490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.334490 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -188.989 Base-Backbone interact. energy: -0.581 local terms energy: -209.407013 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -31.813 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: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -500.890999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.890999 (E_RNA) where: Base-Base interactions energy: -309.481 where: short stacking energy: -148.221 Base-Backbone interact. energy: 0.049 local terms energy: -191.458908 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -365.095744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.095744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.095744 (E_RNA) where: Base-Base interactions energy: -195.483 where: short stacking energy: -106.670 Base-Backbone interact. energy: -0.432 local terms energy: -169.181056 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -213.686393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.686393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.686393 (E_RNA) where: Base-Base interactions energy: -69.313 where: short stacking energy: -54.352 Base-Backbone interact. energy: 0.092 local terms energy: -144.466275 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -1.621 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -847.639684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.639684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.639684 (E_RNA) where: Base-Base interactions energy: -581.523 where: short stacking energy: -243.710 Base-Backbone interact. energy: -2.323 local terms energy: -263.793888 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -806.960673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.960673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.960673 (E_RNA) where: Base-Base interactions energy: -553.452 where: short stacking energy: -225.864 Base-Backbone interact. energy: -0.371 local terms energy: -253.137494 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -744.111800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.111800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.111800 (E_RNA) where: Base-Base interactions energy: -508.089 where: short stacking energy: -212.169 Base-Backbone interact. energy: 1.349 local terms energy: -237.371527 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -53.808 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: 424 Temperature: 1.050000 Total energy: -769.096687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.096687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.096687 (E_RNA) where: Base-Base interactions energy: -505.962 where: short stacking energy: -238.442 Base-Backbone interact. energy: -0.556 local terms energy: -262.577949 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -721.444300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.444300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.444300 (E_RNA) where: Base-Base interactions energy: -498.419 where: short stacking energy: -208.451 Base-Backbone interact. energy: -0.574 local terms energy: -222.451469 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -62.464 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: 424 Temperature: 1.150000 Total energy: -675.231399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.231399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.231399 (E_RNA) where: Base-Base interactions energy: -472.222 where: short stacking energy: -207.163 Base-Backbone interact. energy: 0.218 local terms energy: -203.227662 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -608.528763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.528763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528763 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -183.495 Base-Backbone interact. energy: -1.885 local terms energy: -181.492154 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -512.734483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.734483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.734483 (E_RNA) where: Base-Base interactions energy: -329.980 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.901 local terms energy: -181.853825 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -36.732 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -369.265372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.265372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.265372 (E_RNA) where: Base-Base interactions energy: -224.219 where: short stacking energy: -105.401 Base-Backbone interact. energy: -1.446 local terms energy: -143.601009 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -203.428840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.428840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.428840 (E_RNA) where: Base-Base interactions energy: -79.472 where: short stacking energy: -54.231 Base-Backbone interact. energy: 1.933 local terms energy: -125.888973 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: 10.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -865.049135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.049135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.049135 (E_RNA) where: Base-Base interactions energy: -598.909 where: short stacking energy: -254.025 Base-Backbone interact. energy: 1.679 local terms energy: -267.819541 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -74.807 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -819.860921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.860921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.860921 (E_RNA) where: Base-Base interactions energy: -572.932 where: short stacking energy: -230.781 Base-Backbone interact. energy: -0.424 local terms energy: -246.505121 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -63.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -750.229453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.229453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.229453 (E_RNA) where: Base-Base interactions energy: -509.205 where: short stacking energy: -218.456 Base-Backbone interact. energy: -0.241 local terms energy: -240.784068 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -767.278982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.278982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.278982 (E_RNA) where: Base-Base interactions energy: -536.127 where: short stacking energy: -237.416 Base-Backbone interact. energy: -0.077 local terms energy: -231.075341 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -67.612 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -705.722772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.722772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.722772 (E_RNA) where: Base-Base interactions energy: -488.407 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.160 local terms energy: -217.155406 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -62.295 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: 425 Temperature: 1.150000 Total energy: -661.364731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.364731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.364731 (E_RNA) where: Base-Base interactions energy: -457.552 where: short stacking energy: -188.564 Base-Backbone interact. energy: -0.444 local terms energy: -203.368795 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -48.675 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: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -631.494292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.494292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.494292 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -174.083 Base-Backbone interact. energy: -1.047 local terms energy: -224.508581 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -52.653 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: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -517.294138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.294138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.294138 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -168.473 Base-Backbone interact. energy: -1.196 local terms energy: -185.451876 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -317.770146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.770146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.770146 (E_RNA) where: Base-Base interactions energy: -175.580 where: short stacking energy: -84.893 Base-Backbone interact. energy: -0.847 local terms energy: -141.343956 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -213.480367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.480367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.480367 (E_RNA) where: Base-Base interactions energy: -80.154 where: short stacking energy: -75.171 Base-Backbone interact. energy: -0.987 local terms energy: -132.339569 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: 5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -858.973265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.973265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.973265 (E_RNA) where: Base-Base interactions energy: -588.149 where: short stacking energy: -252.545 Base-Backbone interact. energy: -2.045 local terms energy: -268.779224 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -74.890 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -824.827446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.827446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.827446 (E_RNA) where: Base-Base interactions energy: -569.458 where: short stacking energy: -245.295 Base-Backbone interact. energy: -0.835 local terms energy: -254.534489 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -778.591658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.591658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.591658 (E_RNA) where: Base-Base interactions energy: -517.605 where: short stacking energy: -227.927 Base-Backbone interact. energy: -0.929 local terms energy: -260.057056 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -70.596 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: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -738.946146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.946146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.946146 (E_RNA) where: Base-Base interactions energy: -500.035 where: short stacking energy: -220.165 Base-Backbone interact. energy: -0.380 local terms energy: -238.530894 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -728.558970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.558970 (E_RNA) where: Base-Base interactions energy: -496.695 where: short stacking energy: -214.275 Base-Backbone interact. energy: -1.326 local terms energy: -230.538128 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -658.071611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.071611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.071611 (E_RNA) where: Base-Base interactions energy: -452.855 where: short stacking energy: -193.682 Base-Backbone interact. energy: 0.652 local terms energy: -205.868661 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -619.994855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.994855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.994855 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -190.115 Base-Backbone interact. energy: 1.983 local terms energy: -204.632670 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -487.986475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.986475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.986475 (E_RNA) where: Base-Base interactions energy: -301.853 where: short stacking energy: -131.644 Base-Backbone interact. energy: 1.438 local terms energy: -187.571880 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -331.033542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.033542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.033542 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -85.643 Base-Backbone interact. energy: -1.971 local terms energy: -141.489273 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -2.918 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -215.352003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.352003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.352003 (E_RNA) where: Base-Base interactions energy: -90.132 where: short stacking energy: -65.512 Base-Backbone interact. energy: -1.660 local terms energy: -123.559411 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: 0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -857.450213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.450213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.450213 (E_RNA) where: Base-Base interactions energy: -604.513 where: short stacking energy: -241.256 Base-Backbone interact. energy: -1.261 local terms energy: -251.676130 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -70.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -822.802357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.802357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.802357 (E_RNA) where: Base-Base interactions energy: -574.904 where: short stacking energy: -236.457 Base-Backbone interact. energy: -0.762 local terms energy: -247.136705 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -69.358 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -787.805138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.805138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.805138 (E_RNA) where: Base-Base interactions energy: -538.529 where: short stacking energy: -239.566 Base-Backbone interact. energy: -2.549 local terms energy: -246.727560 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -744.590131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.590131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.590131 (E_RNA) where: Base-Base interactions energy: -517.150 where: short stacking energy: -223.585 Base-Backbone interact. energy: -0.713 local terms energy: -226.726353 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -53.368 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -714.138309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.138309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.138309 (E_RNA) where: Base-Base interactions energy: -483.521 where: short stacking energy: -214.939 Base-Backbone interact. energy: -1.969 local terms energy: -228.648012 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -672.924649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.924649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.924649 (E_RNA) where: Base-Base interactions energy: -460.583 where: short stacking energy: -195.245 Base-Backbone interact. energy: 1.755 local terms energy: -214.096526 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -577.677372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.677372 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.582 local terms energy: -183.647802 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -44.307 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -512.386552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.386552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.386552 (E_RNA) where: Base-Base interactions energy: -316.460 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.895 local terms energy: -195.031244 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -41.651 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -321.654869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.654869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.654869 (E_RNA) where: Base-Base interactions energy: -168.262 where: short stacking energy: -83.633 Base-Backbone interact. energy: 2.194 local terms energy: -155.586277 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -9.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -199.738989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.738989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.738989 (E_RNA) where: Base-Base interactions energy: -64.074 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.370 local terms energy: -135.295134 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: 11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -862.405928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.405928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.405928 (E_RNA) where: Base-Base interactions energy: -595.902 where: short stacking energy: -253.609 Base-Backbone interact. energy: -0.987 local terms energy: -265.517069 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -821.355932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.355932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.355932 (E_RNA) where: Base-Base interactions energy: -574.187 where: short stacking energy: -236.391 Base-Backbone interact. energy: -0.877 local terms energy: -246.291933 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -60.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -780.255396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.255396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.255396 (E_RNA) where: Base-Base interactions energy: -527.769 where: short stacking energy: -234.854 Base-Backbone interact. energy: 0.508 local terms energy: -252.994383 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -70.873 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -734.648988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.648988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.648988 (E_RNA) where: Base-Base interactions energy: -504.551 where: short stacking energy: -210.515 Base-Backbone interact. energy: 0.588 local terms energy: -230.685969 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -716.437350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.437350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.437350 (E_RNA) where: Base-Base interactions energy: -495.279 where: short stacking energy: -224.537 Base-Backbone interact. energy: 1.788 local terms energy: -222.946674 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -669.101491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.101491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.101491 (E_RNA) where: Base-Base interactions energy: -470.136 where: short stacking energy: -186.425 Base-Backbone interact. energy: -1.166 local terms energy: -197.799312 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -45.785 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: 428 Temperature: 1.200000 Total energy: -541.472448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.472448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.472448 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.109 local terms energy: -194.171699 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -47.836 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -501.632869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.632869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.632869 (E_RNA) where: Base-Base interactions energy: -314.822 where: short stacking energy: -159.473 Base-Backbone interact. energy: 0.015 local terms energy: -186.826658 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -28.150 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -335.013582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.013582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.013582 (E_RNA) where: Base-Base interactions energy: -196.507 where: short stacking energy: -97.727 Base-Backbone interact. energy: -3.154 local terms energy: -135.352282 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -4.052 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: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -233.930197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.930197 (E_RNA) where: Base-Base interactions energy: -86.275 where: short stacking energy: -54.216 Base-Backbone interact. energy: 5.106 local terms energy: -152.760375 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -3.607 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -856.178935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.178935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.178935 (E_RNA) where: Base-Base interactions energy: -587.781 where: short stacking energy: -243.682 Base-Backbone interact. energy: -3.032 local terms energy: -265.366304 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -70.835 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -838.693739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.693739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.693739 (E_RNA) where: Base-Base interactions energy: -597.320 where: short stacking energy: -239.891 Base-Backbone interact. energy: -0.752 local terms energy: -240.621692 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -69.018 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: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -786.303672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.303672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.303672 (E_RNA) where: Base-Base interactions energy: -538.239 where: short stacking energy: -237.616 Base-Backbone interact. energy: -1.626 local terms energy: -246.438684 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -70.249 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -733.251759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.251759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.251759 (E_RNA) where: Base-Base interactions energy: -507.424 where: short stacking energy: -219.861 Base-Backbone interact. energy: -1.032 local terms energy: -224.795267 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -59.157 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -727.799654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.799654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.799654 (E_RNA) where: Base-Base interactions energy: -487.794 where: short stacking energy: -220.466 Base-Backbone interact. energy: 3.401 local terms energy: -243.406548 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -661.554325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.554325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.554325 (E_RNA) where: Base-Base interactions energy: -458.474 where: short stacking energy: -176.295 Base-Backbone interact. energy: 3.804 local terms energy: -206.884612 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -42.935 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -530.338831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.338831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.338831 (E_RNA) where: Base-Base interactions energy: -353.747 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.801 local terms energy: -175.790549 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -32.870 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: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -503.242896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.242896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.242896 (E_RNA) where: Base-Base interactions energy: -315.198 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.273 local terms energy: -187.772273 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -33.949 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -337.143449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.143449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.143449 (E_RNA) where: Base-Base interactions energy: -180.699 where: short stacking energy: -98.492 Base-Backbone interact. energy: -0.900 local terms energy: -155.544792 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -11.441 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -220.387327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.387327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.387327 (E_RNA) where: Base-Base interactions energy: -88.372 where: short stacking energy: -70.002 Base-Backbone interact. energy: -0.909 local terms energy: -131.106604 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -850.543622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.543622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.543622 (E_RNA) where: Base-Base interactions energy: -590.724 where: short stacking energy: -241.053 Base-Backbone interact. energy: -1.276 local terms energy: -258.543796 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -71.122 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: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -818.902233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.902233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.902233 (E_RNA) where: Base-Base interactions energy: -567.295 where: short stacking energy: -231.983 Base-Backbone interact. energy: -1.267 local terms energy: -250.340573 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -769.889015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.889015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.889015 (E_RNA) where: Base-Base interactions energy: -531.293 where: short stacking energy: -227.443 Base-Backbone interact. energy: 0.864 local terms energy: -239.459779 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -770.991881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.991881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.991881 (E_RNA) where: Base-Base interactions energy: -545.637 where: short stacking energy: -234.729 Base-Backbone interact. energy: 1.069 local terms energy: -226.424609 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -707.529192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.529192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.529192 (E_RNA) where: Base-Base interactions energy: -454.940 where: short stacking energy: -202.257 Base-Backbone interact. energy: -0.876 local terms energy: -251.713264 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -686.529322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.529322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.529322 (E_RNA) where: Base-Base interactions energy: -479.365 where: short stacking energy: -202.622 Base-Backbone interact. energy: -0.697 local terms energy: -206.467696 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -46.069 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -513.939434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.939434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939434 (E_RNA) where: Base-Base interactions energy: -322.803 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.448 local terms energy: -190.688344 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -34.750 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -507.343673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.343673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.343673 (E_RNA) where: Base-Base interactions energy: -338.014 where: short stacking energy: -143.149 Base-Backbone interact. energy: 1.335 local terms energy: -170.664943 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -26.909 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: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -347.453558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.453558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.453558 (E_RNA) where: Base-Base interactions energy: -197.109 where: short stacking energy: -85.677 Base-Backbone interact. energy: -1.179 local terms energy: -149.165878 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -8.743 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: 430 Temperature: 1.350000 Total energy: -214.098169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.098169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.098169 (E_RNA) where: Base-Base interactions energy: -94.675 where: short stacking energy: -77.763 Base-Backbone interact. energy: 1.559 local terms energy: -120.982498 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: 10.280 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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -852.537478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.537478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.537478 (E_RNA) where: Base-Base interactions energy: -594.309 where: short stacking energy: -239.502 Base-Backbone interact. energy: 0.042 local terms energy: -258.270323 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -72.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -811.809098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.809098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.809098 (E_RNA) where: Base-Base interactions energy: -571.641 where: short stacking energy: -236.024 Base-Backbone interact. energy: 0.484 local terms energy: -240.652486 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -64.491 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: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -750.276194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.276194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.276194 (E_RNA) where: Base-Base interactions energy: -528.491 where: short stacking energy: -231.535 Base-Backbone interact. energy: 1.496 local terms energy: -223.280642 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -57.148 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: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -763.162231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.162231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.162231 (E_RNA) where: Base-Base interactions energy: -522.014 where: short stacking energy: -222.945 Base-Backbone interact. energy: -0.123 local terms energy: -241.024465 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -705.035153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.035153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.035153 (E_RNA) where: Base-Base interactions energy: -499.403 where: short stacking energy: -213.055 Base-Backbone interact. energy: 1.384 local terms energy: -207.015479 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -660.233427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.233427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.233427 (E_RNA) where: Base-Base interactions energy: -460.138 where: short stacking energy: -165.613 Base-Backbone interact. energy: -1.678 local terms energy: -198.417122 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -41.784 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -537.035303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.035303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.035303 (E_RNA) where: Base-Base interactions energy: -335.648 where: short stacking energy: -155.794 Base-Backbone interact. energy: -3.530 local terms energy: -197.857365 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -477.333384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.333384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.333384 (E_RNA) where: Base-Base interactions energy: -287.025 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.699 local terms energy: -189.609148 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -346.871544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.871544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.871544 (E_RNA) where: Base-Base interactions energy: -196.108 where: short stacking energy: -114.271 Base-Backbone interact. energy: -1.139 local terms energy: -149.624362 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -218.533939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.533939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.533939 (E_RNA) where: Base-Base interactions energy: -81.034 where: short stacking energy: -71.173 Base-Backbone interact. energy: 1.858 local terms energy: -139.357871 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -7.761 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: 432 Temperature: 0.900000 Total energy: -846.825773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.825773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.825773 (E_RNA) where: Base-Base interactions energy: -583.490 where: short stacking energy: -231.308 Base-Backbone interact. energy: -1.979 local terms energy: -261.356438 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -828.821593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.821593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.821593 (E_RNA) where: Base-Base interactions energy: -571.217 where: short stacking energy: -233.795 Base-Backbone interact. energy: -0.427 local terms energy: -257.177766 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -67.874 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -764.335704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.335704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.335704 (E_RNA) where: Base-Base interactions energy: -539.589 where: short stacking energy: -221.604 Base-Backbone interact. energy: 0.585 local terms energy: -225.331170 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -56.288 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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -737.001499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.001499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.001499 (E_RNA) where: Base-Base interactions energy: -495.591 where: short stacking energy: -217.545 Base-Backbone interact. energy: 0.709 local terms energy: -242.118721 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -733.689153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.689153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.689153 (E_RNA) where: Base-Base interactions energy: -495.625 where: short stacking energy: -219.682 Base-Backbone interact. energy: -2.082 local terms energy: -235.982200 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -66.174 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -651.523384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.523384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.523384 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -180.258 Base-Backbone interact. energy: -2.278 local terms energy: -210.267715 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -497.227410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227410 (E_RNA) where: Base-Base interactions energy: -311.992 where: short stacking energy: -155.004 Base-Backbone interact. energy: 2.269 local terms energy: -187.503739 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -32.687 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -506.566410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.566410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.566410 (E_RNA) where: Base-Base interactions energy: -317.657 where: short stacking energy: -158.469 Base-Backbone interact. energy: 0.259 local terms energy: -189.167999 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -37.900 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -341.580642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.580642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580642 (E_RNA) where: Base-Base interactions energy: -189.308 where: short stacking energy: -100.004 Base-Backbone interact. energy: 0.663 local terms energy: -152.935383 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -9.603 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -221.203081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.203081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.203081 (E_RNA) where: Base-Base interactions energy: -84.949 where: short stacking energy: -53.479 Base-Backbone interact. energy: 2.430 local terms energy: -138.684151 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -18.139 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -853.227383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.227383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.227383 (E_RNA) where: Base-Base interactions energy: -590.758 where: short stacking energy: -246.668 Base-Backbone interact. energy: -1.044 local terms energy: -261.425423 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -77.943 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -777.773404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.773404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.773404 (E_RNA) where: Base-Base interactions energy: -538.728 where: short stacking energy: -229.770 Base-Backbone interact. energy: -0.686 local terms energy: -238.359187 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -801.887016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.887016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.887016 (E_RNA) where: Base-Base interactions energy: -547.714 where: short stacking energy: -229.910 Base-Backbone interact. energy: -0.266 local terms energy: -253.907521 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -766.785606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.785606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.785606 (E_RNA) where: Base-Base interactions energy: -517.894 where: short stacking energy: -221.851 Base-Backbone interact. energy: 0.078 local terms energy: -248.969743 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -68.730 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -734.062465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.062465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.062465 (E_RNA) where: Base-Base interactions energy: -522.310 where: short stacking energy: -214.990 Base-Backbone interact. energy: 4.435 local terms energy: -216.188262 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -55.826 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -660.593375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.593375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.593375 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -180.076 Base-Backbone interact. energy: -0.719 local terms energy: -218.239106 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -42.197 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -506.587612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.587612 (E_RNA) where: Base-Base interactions energy: -339.848 where: short stacking energy: -159.722 Base-Backbone interact. energy: 0.241 local terms energy: -166.980762 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -487.427736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.427736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.427736 (E_RNA) where: Base-Base interactions energy: -325.268 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.723 local terms energy: -161.435802 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -33.083 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: 433 Temperature: 1.300000 Total energy: -310.620071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.620071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.620071 (E_RNA) where: Base-Base interactions energy: -169.283 where: short stacking energy: -96.622 Base-Backbone interact. energy: -1.701 local terms energy: -139.635675 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -5.446 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -268.311338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.311338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.311338 (E_RNA) where: Base-Base interactions energy: -132.255 where: short stacking energy: -74.600 Base-Backbone interact. energy: 0.443 local terms energy: -136.498566 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -849.309907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.309907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.309907 (E_RNA) where: Base-Base interactions energy: -591.675 where: short stacking energy: -245.886 Base-Backbone interact. energy: -1.391 local terms energy: -256.244075 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -66.845 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: 434 Temperature: 0.950000 Total energy: -784.358614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.358614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.358614 (E_RNA) where: Base-Base interactions energy: -537.306 where: short stacking energy: -232.516 Base-Backbone interact. energy: -0.946 local terms energy: -246.106687 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -65.046 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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -793.915891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.915891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.915891 (E_RNA) where: Base-Base interactions energy: -568.292 where: short stacking energy: -235.680 Base-Backbone interact. energy: -0.143 local terms energy: -225.481310 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -769.611763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.611763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.611763 (E_RNA) where: Base-Base interactions energy: -526.180 where: short stacking energy: -221.163 Base-Backbone interact. energy: -1.047 local terms energy: -242.384974 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -67.962 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -747.479394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.479394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.479394 (E_RNA) where: Base-Base interactions energy: -515.906 where: short stacking energy: -220.288 Base-Backbone interact. energy: 0.035 local terms energy: -231.608364 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -646.083632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.083632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.083632 (E_RNA) where: Base-Base interactions energy: -454.836 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.643 local terms energy: -190.604447 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -514.617981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.617981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.617981 (E_RNA) where: Base-Base interactions energy: -329.427 where: short stacking energy: -144.838 Base-Backbone interact. energy: -2.232 local terms energy: -182.959238 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -510.423270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.423270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.423270 (E_RNA) where: Base-Base interactions energy: -318.165 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.328 local terms energy: -191.930274 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -33.112 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -314.842132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.842132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.842132 (E_RNA) where: Base-Base interactions energy: -155.075 where: short stacking energy: -87.681 Base-Backbone interact. energy: -2.483 local terms energy: -157.284276 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -249.175011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.175011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.175011 (E_RNA) where: Base-Base interactions energy: -110.511 where: short stacking energy: -80.337 Base-Backbone interact. energy: -0.873 local terms energy: -137.791230 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -17.012 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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -864.322411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.322411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.322411 (E_RNA) where: Base-Base interactions energy: -608.053 where: short stacking energy: -249.964 Base-Backbone interact. energy: 3.108 local terms energy: -259.377279 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -823.908767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.908767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.908767 (E_RNA) where: Base-Base interactions energy: -583.028 where: short stacking energy: -230.937 Base-Backbone interact. energy: -0.822 local terms energy: -240.059032 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -59.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -780.970204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.970204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.970204 (E_RNA) where: Base-Base interactions energy: -528.746 where: short stacking energy: -241.898 Base-Backbone interact. energy: -0.586 local terms energy: -251.638468 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -40.418 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -754.338368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.338368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.338368 (E_RNA) where: Base-Base interactions energy: -512.515 where: short stacking energy: -216.711 Base-Backbone interact. energy: -0.547 local terms energy: -241.276435 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -63.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -723.783893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.783893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.783893 (E_RNA) where: Base-Base interactions energy: -479.347 where: short stacking energy: -213.716 Base-Backbone interact. energy: -0.405 local terms energy: -244.031554 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -62.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -659.046886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.046886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.046886 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -185.405 Base-Backbone interact. energy: 1.120 local terms energy: -214.622037 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -40.389 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -524.957918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.957918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.957918 (E_RNA) where: Base-Base interactions energy: -337.940 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.043 local terms energy: -186.974326 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -521.477118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.477118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.477118 (E_RNA) where: Base-Base interactions energy: -322.715 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.451 local terms energy: -198.311063 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -330.876351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.876351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.876351 (E_RNA) where: Base-Base interactions energy: -175.158 where: short stacking energy: -82.838 Base-Backbone interact. energy: -0.063 local terms energy: -155.655063 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -25.544 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -270.660082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.660082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.660082 (E_RNA) where: Base-Base interactions energy: -131.445 where: short stacking energy: -80.606 Base-Backbone interact. energy: -0.374 local terms energy: -138.841178 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -7.677 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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -854.573683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.573683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.573683 (E_RNA) where: Base-Base interactions energy: -596.907 where: short stacking energy: -252.765 Base-Backbone interact. energy: -4.288 local terms energy: -253.378370 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -838.747517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.747517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.747517 (E_RNA) where: Base-Base interactions energy: -585.776 where: short stacking energy: -239.183 Base-Backbone interact. energy: -0.765 local terms energy: -252.206227 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -773.657310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.657310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.657310 (E_RNA) where: Base-Base interactions energy: -533.510 where: short stacking energy: -228.831 Base-Backbone interact. energy: -0.228 local terms energy: -239.919239 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -70.843 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -751.978129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.978129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.978129 (E_RNA) where: Base-Base interactions energy: -512.760 where: short stacking energy: -222.931 Base-Backbone interact. energy: 2.274 local terms energy: -241.492512 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -65.164 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -662.860345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.860345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.860345 (E_RNA) where: Base-Base interactions energy: -444.487 where: short stacking energy: -197.371 Base-Backbone interact. energy: 0.151 local terms energy: -218.524615 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -717.945972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.945972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.945972 (E_RNA) where: Base-Base interactions energy: -497.587 where: short stacking energy: -219.127 Base-Backbone interact. energy: -0.607 local terms energy: -219.752770 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -536.585504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.585504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.585504 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -164.341 Base-Backbone interact. energy: 0.092 local terms energy: -205.896562 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -37.133 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: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -500.263671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.263671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.263671 (E_RNA) where: Base-Base interactions energy: -312.359 where: short stacking energy: -134.433 Base-Backbone interact. energy: -1.614 local terms energy: -186.290924 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -307.726358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.726358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.726358 (E_RNA) where: Base-Base interactions energy: -157.644 where: short stacking energy: -84.031 Base-Backbone interact. energy: -0.736 local terms energy: -149.346853 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -214.875083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.875083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.875083 (E_RNA) where: Base-Base interactions energy: -63.967 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.021 local terms energy: -150.887336 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: 5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -847.129815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.129815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.129815 (E_RNA) where: Base-Base interactions energy: -593.386 where: short stacking energy: -246.986 Base-Backbone interact. energy: -0.756 local terms energy: -252.988025 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -76.730 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: 437 Temperature: 0.950000 Total energy: -847.030448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.030448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.030448 (E_RNA) where: Base-Base interactions energy: -582.061 where: short stacking energy: -243.412 Base-Backbone interact. energy: -1.129 local terms energy: -263.840477 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -68.491 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -778.296638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.296638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.296638 (E_RNA) where: Base-Base interactions energy: -533.383 where: short stacking energy: -215.202 Base-Backbone interact. energy: 0.666 local terms energy: -245.580037 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -71.811 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -757.000501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.000501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.000501 (E_RNA) where: Base-Base interactions energy: -530.832 where: short stacking energy: -234.203 Base-Backbone interact. energy: -1.125 local terms energy: -225.043752 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -675.099382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.099382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.099382 (E_RNA) where: Base-Base interactions energy: -447.447 where: short stacking energy: -195.817 Base-Backbone interact. energy: -0.096 local terms energy: -227.555762 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -41.347 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -677.651030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.651030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.651030 (E_RNA) where: Base-Base interactions energy: -458.990 where: short stacking energy: -198.954 Base-Backbone interact. energy: -0.764 local terms energy: -217.896707 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -42.511 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -494.779857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.779857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.779857 (E_RNA) where: Base-Base interactions energy: -300.261 where: short stacking energy: -136.731 Base-Backbone interact. energy: -0.753 local terms energy: -193.765852 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -495.609762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.609762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.609762 (E_RNA) where: Base-Base interactions energy: -314.123 where: short stacking energy: -143.300 Base-Backbone interact. energy: -1.468 local terms energy: -180.018754 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -36.538 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -315.658635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.658635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.658635 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -75.539 Base-Backbone interact. energy: -0.550 local terms energy: -145.360922 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -29.580 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -271.064656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.064656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.064656 (E_RNA) where: Base-Base interactions energy: -124.310 where: short stacking energy: -78.808 Base-Backbone interact. energy: -0.425 local terms energy: -146.329346 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.348 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -838.869440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.869440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.869440 (E_RNA) where: Base-Base interactions energy: -582.473 where: short stacking energy: -244.412 Base-Backbone interact. energy: -0.803 local terms energy: -255.593166 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -70.162 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -816.333565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.333565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.333565 (E_RNA) where: Base-Base interactions energy: -569.897 where: short stacking energy: -240.166 Base-Backbone interact. energy: -1.349 local terms energy: -245.087396 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -60.455 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -776.388538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.388538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.388538 (E_RNA) where: Base-Base interactions energy: -529.643 where: short stacking energy: -232.824 Base-Backbone interact. energy: -1.319 local terms energy: -245.426717 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -70.799 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -738.913044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.913044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.913044 (E_RNA) where: Base-Base interactions energy: -495.939 where: short stacking energy: -214.380 Base-Backbone interact. energy: -1.980 local terms energy: -240.993825 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -63.300 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -721.886924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.886924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.886924 (E_RNA) where: Base-Base interactions energy: -508.017 where: short stacking energy: -212.770 Base-Backbone interact. energy: 0.997 local terms energy: -214.867164 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -57.329 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -673.829658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.829658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.829658 (E_RNA) where: Base-Base interactions energy: -458.539 where: short stacking energy: -185.086 Base-Backbone interact. energy: -1.930 local terms energy: -213.361516 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -523.629492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.629492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629492 (E_RNA) where: Base-Base interactions energy: -342.455 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.239 local terms energy: -180.935633 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -423.739432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.739432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.739432 (E_RNA) where: Base-Base interactions energy: -254.081 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.835 local terms energy: -168.823270 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -330.879307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.879307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.879307 (E_RNA) where: Base-Base interactions energy: -190.606 where: short stacking energy: -98.660 Base-Backbone interact. energy: 1.159 local terms energy: -141.432732 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.074 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: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -208.191227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.191227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.191227 (E_RNA) where: Base-Base interactions energy: -63.560 where: short stacking energy: -58.099 Base-Backbone interact. energy: -0.331 local terms energy: -144.300029 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -848.056876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.056876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.056876 (E_RNA) where: Base-Base interactions energy: -587.047 where: short stacking energy: -257.921 Base-Backbone interact. energy: -0.903 local terms energy: -260.106731 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -831.364383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.364383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.364383 (E_RNA) where: Base-Base interactions energy: -590.973 where: short stacking energy: -248.871 Base-Backbone interact. energy: -0.359 local terms energy: -240.032308 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -30.337 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -769.915342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.915342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.915342 (E_RNA) where: Base-Base interactions energy: -539.256 where: short stacking energy: -225.699 Base-Backbone interact. energy: -0.291 local terms energy: -230.368718 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -767.120368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.120368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.120368 (E_RNA) where: Base-Base interactions energy: -525.675 where: short stacking energy: -230.799 Base-Backbone interact. energy: -2.063 local terms energy: -239.382387 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -71.147 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -722.581628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.581628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.581628 (E_RNA) where: Base-Base interactions energy: -514.924 where: short stacking energy: -222.419 Base-Backbone interact. energy: 1.074 local terms energy: -208.731425 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -673.585075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.585075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.585075 (E_RNA) where: Base-Base interactions energy: -469.322 where: short stacking energy: -201.401 Base-Backbone interact. energy: -2.002 local terms energy: -202.260674 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -49.914 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -516.556088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.556088 (E_RNA) where: Base-Base interactions energy: -322.179 where: short stacking energy: -163.091 Base-Backbone interact. energy: -1.573 local terms energy: -192.803697 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -36.541 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -452.410799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.410799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.410799 (E_RNA) where: Base-Base interactions energy: -270.754 where: short stacking energy: -142.755 Base-Backbone interact. energy: -0.030 local terms energy: -181.626970 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -317.468590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.468590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.468590 (E_RNA) where: Base-Base interactions energy: -172.810 where: short stacking energy: -90.984 Base-Backbone interact. energy: -1.403 local terms energy: -143.255632 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -214.290214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.290214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.290214 (E_RNA) where: Base-Base interactions energy: -73.045 where: short stacking energy: -60.720 Base-Backbone interact. energy: -0.752 local terms energy: -140.493757 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -17.410 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: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -850.845204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.845204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.845204 (E_RNA) where: Base-Base interactions energy: -589.785 where: short stacking energy: -256.231 Base-Backbone interact. energy: -0.385 local terms energy: -260.674689 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -64.841 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: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -828.236757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.236757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.236757 (E_RNA) where: Base-Base interactions energy: -573.273 where: short stacking energy: -237.676 Base-Backbone interact. energy: -1.750 local terms energy: -253.214183 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -68.612 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -776.212097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.212097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.212097 (E_RNA) where: Base-Base interactions energy: -530.143 where: short stacking energy: -233.416 Base-Backbone interact. energy: -1.089 local terms energy: -244.979936 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -70.423 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -762.332862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.332862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.332862 (E_RNA) where: Base-Base interactions energy: -519.312 where: short stacking energy: -215.792 Base-Backbone interact. energy: 0.443 local terms energy: -243.463541 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -61.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -742.951261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.951261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.951261 (E_RNA) where: Base-Base interactions energy: -515.925 where: short stacking energy: -216.014 Base-Backbone interact. energy: -1.518 local terms energy: -225.508355 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -60.774 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: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -674.095070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.095070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.095070 (E_RNA) where: Base-Base interactions energy: -459.469 where: short stacking energy: -201.922 Base-Backbone interact. energy: -0.526 local terms energy: -214.100653 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -525.310828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.310828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.310828 (E_RNA) where: Base-Base interactions energy: -342.245 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.801 local terms energy: -182.264179 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -462.628447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.628447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.628447 (E_RNA) where: Base-Base interactions energy: -277.697 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.356 local terms energy: -184.575922 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -339.887190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.887190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.887190 (E_RNA) where: Base-Base interactions energy: -192.811 where: short stacking energy: -95.498 Base-Backbone interact. energy: -0.633 local terms energy: -146.443355 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -10.655 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -200.680187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.680187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.680187 (E_RNA) where: Base-Base interactions energy: -85.683 where: short stacking energy: -66.297 Base-Backbone interact. energy: 3.024 local terms energy: -118.021827 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -860.562602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.562602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.562602 (E_RNA) where: Base-Base interactions energy: -601.513 where: short stacking energy: -244.386 Base-Backbone interact. energy: -0.109 local terms energy: -258.940485 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -33.633 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: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -831.679632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.679632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.679632 (E_RNA) where: Base-Base interactions energy: -574.397 where: short stacking energy: -247.065 Base-Backbone interact. energy: -1.187 local terms energy: -256.094937 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -71.365 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: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -772.722327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.722327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.722327 (E_RNA) where: Base-Base interactions energy: -540.686 where: short stacking energy: -227.751 Base-Backbone interact. energy: -0.619 local terms energy: -231.417818 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -768.963222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.963222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.963222 (E_RNA) where: Base-Base interactions energy: -542.394 where: short stacking energy: -234.642 Base-Backbone interact. energy: -0.807 local terms energy: -225.761911 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -68.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -706.110809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.110809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.110809 (E_RNA) where: Base-Base interactions energy: -489.586 where: short stacking energy: -205.407 Base-Backbone interact. energy: -0.085 local terms energy: -216.439199 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -674.611128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.611128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.611128 (E_RNA) where: Base-Base interactions energy: -467.753 where: short stacking energy: -188.018 Base-Backbone interact. energy: -0.617 local terms energy: -206.241432 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -47.804 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: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -507.725886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.725886 (E_RNA) where: Base-Base interactions energy: -320.010 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.355 local terms energy: -187.360509 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -425.129702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.129702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.129702 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -116.693 Base-Backbone interact. energy: -0.671 local terms energy: -184.428698 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -347.179955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.179955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.179955 (E_RNA) where: Base-Base interactions energy: -166.861 where: short stacking energy: -88.688 Base-Backbone interact. energy: -0.880 local terms energy: -179.439337 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -18.657 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: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -201.225741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.225741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.225741 (E_RNA) where: Base-Base interactions energy: -62.154 where: short stacking energy: -55.766 Base-Backbone interact. energy: 4.080 local terms energy: -143.151905 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: 7.494 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: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -848.767613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.767613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.767613 (E_RNA) where: Base-Base interactions energy: -593.064 where: short stacking energy: -247.542 Base-Backbone interact. energy: -0.202 local terms energy: -255.501356 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -837.478957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.478957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.478957 (E_RNA) where: Base-Base interactions energy: -581.248 where: short stacking energy: -241.200 Base-Backbone interact. energy: 0.249 local terms energy: -256.480239 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -74.338 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -765.585974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.585974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.585974 (E_RNA) where: Base-Base interactions energy: -510.061 where: short stacking energy: -220.760 Base-Backbone interact. energy: -2.195 local terms energy: -253.329023 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -733.502426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.502426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.502426 (E_RNA) where: Base-Base interactions energy: -500.612 where: short stacking energy: -224.926 Base-Backbone interact. energy: -0.386 local terms energy: -232.504739 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -61.005 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -714.710558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.710558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.710558 (E_RNA) where: Base-Base interactions energy: -480.257 where: short stacking energy: -202.500 Base-Backbone interact. energy: -2.258 local terms energy: -232.195300 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -696.050160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.050160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.050160 (E_RNA) where: Base-Base interactions energy: -483.807 where: short stacking energy: -192.785 Base-Backbone interact. energy: -1.406 local terms energy: -210.836934 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -55.513 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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -489.674306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.674306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.674306 (E_RNA) where: Base-Base interactions energy: -309.212 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.785 local terms energy: -179.677103 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -25.391 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -457.127659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.127659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.127659 (E_RNA) where: Base-Base interactions energy: -279.434 where: short stacking energy: -129.828 Base-Backbone interact. energy: -0.233 local terms energy: -177.460659 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -336.612337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.612337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.612337 (E_RNA) where: Base-Base interactions energy: -168.264 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.649 local terms energy: -167.699687 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -8.548 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -204.562529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.562529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.562529 (E_RNA) where: Base-Base interactions energy: -62.292 where: short stacking energy: -50.035 Base-Backbone interact. energy: -0.468 local terms energy: -141.801954 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -837.364323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.364323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.364323 (E_RNA) where: Base-Base interactions energy: -580.051 where: short stacking energy: -246.873 Base-Backbone interact. energy: -0.921 local terms energy: -256.392458 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -62.829 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: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -832.690278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.690278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.690278 (E_RNA) where: Base-Base interactions energy: -572.224 where: short stacking energy: -235.563 Base-Backbone interact. energy: -0.513 local terms energy: -259.953199 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -72.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -781.364887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.364887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.364887 (E_RNA) where: Base-Base interactions energy: -519.430 where: short stacking energy: -238.292 Base-Backbone interact. energy: -0.929 local terms energy: -261.006477 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -69.264 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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -747.892150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.892150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.892150 (E_RNA) where: Base-Base interactions energy: -523.902 where: short stacking energy: -220.646 Base-Backbone interact. energy: -0.080 local terms energy: -223.910221 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -29.343 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -714.809518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.809518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.809518 (E_RNA) where: Base-Base interactions energy: -494.881 where: short stacking energy: -206.311 Base-Backbone interact. energy: -0.798 local terms energy: -219.131067 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -679.227510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.227510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.227510 (E_RNA) where: Base-Base interactions energy: -467.428 where: short stacking energy: -192.312 Base-Backbone interact. energy: 0.082 local terms energy: -211.880874 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -504.881017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.881017 (E_RNA) where: Base-Base interactions energy: -311.915 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.345 local terms energy: -192.621696 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -426.571640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.571640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.571640 (E_RNA) where: Base-Base interactions energy: -246.918 where: short stacking energy: -136.805 Base-Backbone interact. energy: 0.412 local terms energy: -180.066078 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -320.163493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.163493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.163493 (E_RNA) where: Base-Base interactions energy: -166.738 where: short stacking energy: -89.178 Base-Backbone interact. energy: -1.095 local terms energy: -152.329786 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -1.907 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: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -199.945806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.945806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.945806 (E_RNA) where: Base-Base interactions energy: -56.541 where: short stacking energy: -59.541 Base-Backbone interact. energy: -0.282 local terms energy: -143.123013 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: 5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -842.479650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.479650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.479650 (E_RNA) where: Base-Base interactions energy: -589.963 where: short stacking energy: -234.958 Base-Backbone interact. energy: -0.697 local terms energy: -251.820059 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -829.236997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.236997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.236997 (E_RNA) where: Base-Base interactions energy: -570.307 where: short stacking energy: -237.932 Base-Backbone interact. energy: -1.375 local terms energy: -257.555391 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -785.926084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.926084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.926084 (E_RNA) where: Base-Base interactions energy: -535.480 where: short stacking energy: -243.446 Base-Backbone interact. energy: -2.011 local terms energy: -248.434513 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -747.039532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.039532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.039532 (E_RNA) where: Base-Base interactions energy: -500.700 where: short stacking energy: -215.945 Base-Backbone interact. energy: -1.072 local terms energy: -245.267454 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -717.691461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.691461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.691461 (E_RNA) where: Base-Base interactions energy: -480.850 where: short stacking energy: -216.012 Base-Backbone interact. energy: -0.176 local terms energy: -236.666058 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -671.816420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.816420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.816420 (E_RNA) where: Base-Base interactions energy: -461.343 where: short stacking energy: -195.238 Base-Backbone interact. energy: 0.484 local terms energy: -210.958258 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -48.791 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -510.455543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.455543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455543 (E_RNA) where: Base-Base interactions energy: -312.805 where: short stacking energy: -147.598 Base-Backbone interact. energy: -2.029 local terms energy: -195.620717 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -427.021619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.021619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.021619 (E_RNA) where: Base-Base interactions energy: -266.794 where: short stacking energy: -129.950 Base-Backbone interact. energy: -0.587 local terms energy: -159.641548 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -316.082456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.082456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.082456 (E_RNA) where: Base-Base interactions energy: -166.577 where: short stacking energy: -105.742 Base-Backbone interact. energy: -0.977 local terms energy: -148.529094 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -24.317 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -216.055154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.055154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.055154 (E_RNA) where: Base-Base interactions energy: -73.044 where: short stacking energy: -57.469 Base-Backbone interact. energy: -1.239 local terms energy: -141.772390 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -853.225451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.225451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.225451 (E_RNA) where: Base-Base interactions energy: -591.628 where: short stacking energy: -253.597 Base-Backbone interact. energy: -1.118 local terms energy: -260.479535 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -815.626781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.626781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.626781 (E_RNA) where: Base-Base interactions energy: -570.765 where: short stacking energy: -232.893 Base-Backbone interact. energy: -2.274 local terms energy: -242.588138 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -64.859 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: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -779.130668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.130668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.130668 (E_RNA) where: Base-Base interactions energy: -515.697 where: short stacking energy: -232.748 Base-Backbone interact. energy: -0.683 local terms energy: -262.751311 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -735.927799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.927799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.927799 (E_RNA) where: Base-Base interactions energy: -505.277 where: short stacking energy: -206.520 Base-Backbone interact. energy: -0.911 local terms energy: -229.739781 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -57.725 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: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -731.862339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.862339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.862339 (E_RNA) where: Base-Base interactions energy: -510.267 where: short stacking energy: -226.680 Base-Backbone interact. energy: -1.368 local terms energy: -220.226669 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -59.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -646.918523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.918523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.918523 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.578 local terms energy: -209.583221 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -526.584455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.584455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.584455 (E_RNA) where: Base-Base interactions energy: -336.866 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.401 local terms energy: -189.317746 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -430.691774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.691774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.691774 (E_RNA) where: Base-Base interactions energy: -242.939 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.617 local terms energy: -187.135611 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -20.810 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -325.394745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.394745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.394745 (E_RNA) where: Base-Base interactions energy: -175.794 where: short stacking energy: -105.341 Base-Backbone interact. energy: 3.602 local terms energy: -153.201894 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -6.522 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -214.236577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.236577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.236577 (E_RNA) where: Base-Base interactions energy: -59.677 where: short stacking energy: -56.102 Base-Backbone interact. energy: -0.808 local terms energy: -153.751235 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -5.630 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -844.603467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.603467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.603467 (E_RNA) where: Base-Base interactions energy: -580.179 where: short stacking energy: -250.768 Base-Backbone interact. energy: -0.267 local terms energy: -264.157332 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -76.161 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -827.598392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.598392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.598392 (E_RNA) where: Base-Base interactions energy: -574.096 where: short stacking energy: -244.962 Base-Backbone interact. energy: -0.487 local terms energy: -253.015010 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -778.818777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.818777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.818777 (E_RNA) where: Base-Base interactions energy: -542.015 where: short stacking energy: -239.600 Base-Backbone interact. energy: -1.897 local terms energy: -234.906495 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -745.065880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.065880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.065880 (E_RNA) where: Base-Base interactions energy: -513.266 where: short stacking energy: -209.525 Base-Backbone interact. energy: -1.452 local terms energy: -230.347562 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -736.544026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.544026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.544026 (E_RNA) where: Base-Base interactions energy: -508.022 where: short stacking energy: -212.100 Base-Backbone interact. energy: 0.699 local terms energy: -229.220940 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -61.121 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: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -653.028156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.028156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.028156 (E_RNA) where: Base-Base interactions energy: -444.871 where: short stacking energy: -178.087 Base-Backbone interact. energy: -0.948 local terms energy: -207.209130 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -50.275 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -513.372744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.372744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.372744 (E_RNA) where: Base-Base interactions energy: -310.202 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.429 local terms energy: -202.740873 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -431.377163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.377163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.377163 (E_RNA) where: Base-Base interactions energy: -270.595 where: short stacking energy: -130.614 Base-Backbone interact. energy: -1.206 local terms energy: -159.577032 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -380.031649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.031649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.031649 (E_RNA) where: Base-Base interactions energy: -215.276 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.255 local terms energy: -164.500670 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -195.767695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.767695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.767695 (E_RNA) where: Base-Base interactions energy: -64.815 where: short stacking energy: -60.201 Base-Backbone interact. energy: -0.582 local terms energy: -130.370583 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: 4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -850.805889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.805889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.805889 (E_RNA) where: Base-Base interactions energy: -592.040 where: short stacking energy: -240.528 Base-Backbone interact. energy: -0.382 local terms energy: -258.384383 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -67.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -839.054722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.054722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.054722 (E_RNA) where: Base-Base interactions energy: -597.809 where: short stacking energy: -246.004 Base-Backbone interact. energy: 0.782 local terms energy: -242.027288 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -35.662 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -780.661091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.661091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.661091 (E_RNA) where: Base-Base interactions energy: -534.389 where: short stacking energy: -238.085 Base-Backbone interact. energy: -0.206 local terms energy: -246.066656 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -749.404583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.404583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.404583 (E_RNA) where: Base-Base interactions energy: -528.414 where: short stacking energy: -213.521 Base-Backbone interact. energy: -1.102 local terms energy: -219.888383 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -722.386644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.386644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.386644 (E_RNA) where: Base-Base interactions energy: -491.807 where: short stacking energy: -211.102 Base-Backbone interact. energy: -0.307 local terms energy: -230.272333 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -65.129 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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -672.420749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.420749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.420749 (E_RNA) where: Base-Base interactions energy: -461.629 where: short stacking energy: -186.527 Base-Backbone interact. energy: -1.461 local terms energy: -209.331290 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -32.902 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: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -508.442092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.442092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.442092 (E_RNA) where: Base-Base interactions energy: -317.246 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.623 local terms energy: -190.572993 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -435.310888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.310888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.310888 (E_RNA) where: Base-Base interactions energy: -253.841 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.415 local terms energy: -181.054962 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -381.227349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.227349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.227349 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -111.944 Base-Backbone interact. energy: 2.197 local terms energy: -142.728695 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -15.625 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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -218.469835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.469835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.469835 (E_RNA) where: Base-Base interactions energy: -77.742 where: short stacking energy: -72.099 Base-Backbone interact. energy: -1.042 local terms energy: -139.685951 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -2.369 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: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -855.859195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.859195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.859195 (E_RNA) where: Base-Base interactions energy: -600.152 where: short stacking energy: -250.193 Base-Backbone interact. energy: -0.876 local terms energy: -254.831085 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -825.486115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.486115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.486115 (E_RNA) where: Base-Base interactions energy: -592.116 where: short stacking energy: -237.667 Base-Backbone interact. energy: -1.181 local terms energy: -232.189820 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -774.663659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.663659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.663659 (E_RNA) where: Base-Base interactions energy: -523.101 where: short stacking energy: -228.351 Base-Backbone interact. energy: -0.546 local terms energy: -251.016124 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -61.901 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -728.290910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.290910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.290910 (E_RNA) where: Base-Base interactions energy: -501.191 where: short stacking energy: -214.324 Base-Backbone interact. energy: -0.754 local terms energy: -226.346027 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -46.952 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: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -701.613284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.613284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.613284 (E_RNA) where: Base-Base interactions energy: -489.004 where: short stacking energy: -218.378 Base-Backbone interact. energy: 0.130 local terms energy: -212.738353 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -59.750 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: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -711.941577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.941577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.941577 (E_RNA) where: Base-Base interactions energy: -485.525 where: short stacking energy: -209.468 Base-Backbone interact. energy: -1.553 local terms energy: -224.863478 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -47.879 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: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -488.195890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.195890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.195890 (E_RNA) where: Base-Base interactions energy: -309.468 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.510 local terms energy: -178.217646 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -27.898 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: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -436.672817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.672817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.672817 (E_RNA) where: Base-Base interactions energy: -263.970 where: short stacking energy: -113.104 Base-Backbone interact. energy: -0.810 local terms energy: -171.893557 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -357.429015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.429015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.429015 (E_RNA) where: Base-Base interactions energy: -206.301 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.602 local terms energy: -150.526785 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -198.809888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.809888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.809888 (E_RNA) where: Base-Base interactions energy: -56.448 where: short stacking energy: -55.479 Base-Backbone interact. energy: 0.594 local terms energy: -142.956351 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -0.292 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: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -843.112931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.112931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.112931 (E_RNA) where: Base-Base interactions energy: -587.134 where: short stacking energy: -242.515 Base-Backbone interact. energy: -2.283 local terms energy: -253.695887 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -66.858 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -801.204159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.204159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.204159 (E_RNA) where: Base-Base interactions energy: -555.634 where: short stacking energy: -246.578 Base-Backbone interact. energy: -0.232 local terms energy: -245.338342 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -65.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -815.504314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.504314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.504314 (E_RNA) where: Base-Base interactions energy: -561.149 where: short stacking energy: -234.913 Base-Backbone interact. energy: -2.162 local terms energy: -252.192505 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -716.321302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.321302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.321302 (E_RNA) where: Base-Base interactions energy: -483.478 where: short stacking energy: -212.700 Base-Backbone interact. energy: -1.566 local terms energy: -231.277790 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -692.157779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.157779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.157779 (E_RNA) where: Base-Base interactions energy: -480.787 where: short stacking energy: -199.191 Base-Backbone interact. energy: -2.357 local terms energy: -209.013702 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -702.727999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.727999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.727999 (E_RNA) where: Base-Base interactions energy: -489.857 where: short stacking energy: -201.334 Base-Backbone interact. energy: -0.113 local terms energy: -212.758361 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -478.970483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.970483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.970483 (E_RNA) where: Base-Base interactions energy: -295.805 where: short stacking energy: -149.420 Base-Backbone interact. energy: 1.668 local terms energy: -184.833315 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -35.460 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -429.552261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.552261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.552261 (E_RNA) where: Base-Base interactions energy: -253.406 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.305 local terms energy: -175.841082 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -352.042307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.042307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.042307 (E_RNA) where: Base-Base interactions energy: -191.277 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.991 local terms energy: -159.773883 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -216.035520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.035520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.035520 (E_RNA) where: Base-Base interactions energy: -81.844 where: short stacking energy: -62.157 Base-Backbone interact. energy: 2.351 local terms energy: -136.542159 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: 6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -844.014974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.014974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.014974 (E_RNA) where: Base-Base interactions energy: -583.160 where: short stacking energy: -242.271 Base-Backbone interact. energy: -3.065 local terms energy: -257.789749 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -73.063 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: 450 Temperature: 0.950000 Total energy: -810.412036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.412036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.412036 (E_RNA) where: Base-Base interactions energy: -556.381 where: short stacking energy: -242.833 Base-Backbone interact. energy: -1.906 local terms energy: -252.124252 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -792.442566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.442566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.442566 (E_RNA) where: Base-Base interactions energy: -547.059 where: short stacking energy: -230.134 Base-Backbone interact. energy: -0.131 local terms energy: -245.252521 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -68.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -726.554494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.554494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.554494 (E_RNA) where: Base-Base interactions energy: -499.723 where: short stacking energy: -215.586 Base-Backbone interact. energy: -1.242 local terms energy: -225.590284 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -717.476531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.476531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.476531 (E_RNA) where: Base-Base interactions energy: -479.516 where: short stacking energy: -203.252 Base-Backbone interact. energy: -0.947 local terms energy: -237.014101 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -731.147530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.147530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.147530 (E_RNA) where: Base-Base interactions energy: -506.786 where: short stacking energy: -210.540 Base-Backbone interact. energy: -2.270 local terms energy: -222.092442 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -58.703 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: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -478.905560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.905560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.905560 (E_RNA) where: Base-Base interactions energy: -293.734 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.946 local terms energy: -184.225441 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -396.785725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.785725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.785725 (E_RNA) where: Base-Base interactions energy: -234.787 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.950 local terms energy: -161.048664 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -19.919 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -346.632912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.632912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.632912 (E_RNA) where: Base-Base interactions energy: -189.135 where: short stacking energy: -96.072 Base-Backbone interact. energy: -1.314 local terms energy: -156.184093 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -207.384820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.384820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.384820 (E_RNA) where: Base-Base interactions energy: -77.224 where: short stacking energy: -59.350 Base-Backbone interact. energy: -1.504 local terms energy: -128.656556 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: 2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -859.773840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.773840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.773840 (E_RNA) where: Base-Base interactions energy: -601.161 where: short stacking energy: -238.591 Base-Backbone interact. energy: -1.190 local terms energy: -257.423117 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -65.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -817.337489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.337489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.337489 (E_RNA) where: Base-Base interactions energy: -549.736 where: short stacking energy: -258.821 Base-Backbone interact. energy: -0.787 local terms energy: -266.815264 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -795.582656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.582656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.582656 (E_RNA) where: Base-Base interactions energy: -540.677 where: short stacking energy: -217.253 Base-Backbone interact. energy: 0.762 local terms energy: -255.667577 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -67.640 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -782.098941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.098941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.098941 (E_RNA) where: Base-Base interactions energy: -526.730 where: short stacking energy: -218.655 Base-Backbone interact. energy: -1.175 local terms energy: -254.194012 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -685.884055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.884055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.884055 (E_RNA) where: Base-Base interactions energy: -477.934 where: short stacking energy: -192.523 Base-Backbone interact. energy: -1.563 local terms energy: -206.387798 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -684.456064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.456064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.456064 (E_RNA) where: Base-Base interactions energy: -468.708 where: short stacking energy: -192.601 Base-Backbone interact. energy: -1.256 local terms energy: -214.492525 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -503.299846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.299846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.299846 (E_RNA) where: Base-Base interactions energy: -313.837 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.867 local terms energy: -188.596153 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -438.122778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.122778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.122778 (E_RNA) where: Base-Base interactions energy: -248.540 where: short stacking energy: -137.065 Base-Backbone interact. energy: 0.720 local terms energy: -190.302215 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -29.799 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: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -322.625522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.625522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.625522 (E_RNA) where: Base-Base interactions energy: -179.033 where: short stacking energy: -107.692 Base-Backbone interact. energy: 0.847 local terms energy: -144.439982 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -241.254254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.254254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.254254 (E_RNA) where: Base-Base interactions energy: -101.643 where: short stacking energy: -72.888 Base-Backbone interact. energy: -0.603 local terms energy: -139.007767 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -836.316290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.316290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.316290 (E_RNA) where: Base-Base interactions energy: -583.801 where: short stacking energy: -242.747 Base-Backbone interact. energy: 0.074 local terms energy: -252.589102 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -69.466 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: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -799.720245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.720245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.720245 (E_RNA) where: Base-Base interactions energy: -548.752 where: short stacking energy: -229.053 Base-Backbone interact. energy: 0.177 local terms energy: -251.144670 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -74.357 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: 452 Temperature: 1.000000 Total energy: -821.247521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.247521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.247521 (E_RNA) where: Base-Base interactions energy: -554.943 where: short stacking energy: -234.283 Base-Backbone interact. energy: -3.084 local terms energy: -263.221327 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -68.097 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: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -752.357604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.357604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.357604 (E_RNA) where: Base-Base interactions energy: -533.026 where: short stacking energy: -223.224 Base-Backbone interact. energy: 2.166 local terms energy: -221.496871 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -66.158 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -703.299420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.299420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.299420 (E_RNA) where: Base-Base interactions energy: -477.053 where: short stacking energy: -197.351 Base-Backbone interact. energy: -0.110 local terms energy: -226.136268 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -54.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -689.380232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.380232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.380232 (E_RNA) where: Base-Base interactions energy: -475.125 where: short stacking energy: -192.878 Base-Backbone interact. energy: -0.561 local terms energy: -213.693379 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -437.649444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.649444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.649444 (E_RNA) where: Base-Base interactions energy: -238.472 where: short stacking energy: -122.238 Base-Backbone interact. energy: -1.096 local terms energy: -198.081344 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -475.003345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.003345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.003345 (E_RNA) where: Base-Base interactions energy: -290.519 where: short stacking energy: -148.833 Base-Backbone interact. energy: 0.845 local terms energy: -185.329451 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -306.934059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.934059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.934059 (E_RNA) where: Base-Base interactions energy: -143.612 where: short stacking energy: -96.100 Base-Backbone interact. energy: 0.610 local terms energy: -163.932444 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -8.162 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -233.940552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.940552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.940552 (E_RNA) where: Base-Base interactions energy: -104.643 where: short stacking energy: -68.600 Base-Backbone interact. energy: 1.205 local terms energy: -130.502771 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -843.276455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.276455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.276455 (E_RNA) where: Base-Base interactions energy: -574.319 where: short stacking energy: -236.466 Base-Backbone interact. energy: 0.341 local terms energy: -269.298628 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -68.924 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: 453 Temperature: 0.950000 Total energy: -818.315432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.315432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.315432 (E_RNA) where: Base-Base interactions energy: -572.074 where: short stacking energy: -230.898 Base-Backbone interact. energy: -1.649 local terms energy: -244.592770 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -68.869 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: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -792.691165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.691165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.691165 (E_RNA) where: Base-Base interactions energy: -547.322 where: short stacking energy: -237.002 Base-Backbone interact. energy: -0.953 local terms energy: -244.417042 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -753.045963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.045963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.045963 (E_RNA) where: Base-Base interactions energy: -535.922 where: short stacking energy: -233.633 Base-Backbone interact. energy: 1.712 local terms energy: -218.835929 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -66.263 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -706.344933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.344933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.344933 (E_RNA) where: Base-Base interactions energy: -485.837 where: short stacking energy: -198.319 Base-Backbone interact. energy: -2.839 local terms energy: -217.669128 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -52.311 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: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -682.116001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.116001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.116001 (E_RNA) where: Base-Base interactions energy: -468.519 where: short stacking energy: -187.394 Base-Backbone interact. energy: -1.177 local terms energy: -212.419343 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -496.194866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.194866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.194866 (E_RNA) where: Base-Base interactions energy: -287.222 where: short stacking energy: -145.024 Base-Backbone interact. energy: -2.550 local terms energy: -206.423060 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -43.043 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -442.445826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.445826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.445826 (E_RNA) where: Base-Base interactions energy: -265.576 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.297 local terms energy: -176.572839 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -306.058616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.058616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.058616 (E_RNA) where: Base-Base interactions energy: -162.734 where: short stacking energy: -80.808 Base-Backbone interact. energy: 1.124 local terms energy: -144.448512 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -193.883251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.883251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.883251 (E_RNA) where: Base-Base interactions energy: -67.065 where: short stacking energy: -64.909 Base-Backbone interact. energy: -0.790 local terms energy: -126.028436 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: 3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -830.091070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.091070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.091070 (E_RNA) where: Base-Base interactions energy: -592.239 where: short stacking energy: -244.819 Base-Backbone interact. energy: 0.247 local terms energy: -238.098435 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -66.222 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -833.314954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.314954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.314954 (E_RNA) where: Base-Base interactions energy: -580.157 where: short stacking energy: -234.194 Base-Backbone interact. energy: 0.288 local terms energy: -253.445422 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -759.921845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.921845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.921845 (E_RNA) where: Base-Base interactions energy: -519.654 where: short stacking energy: -220.622 Base-Backbone interact. energy: -0.640 local terms energy: -239.627537 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -762.309222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.309222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.309222 (E_RNA) where: Base-Base interactions energy: -532.592 where: short stacking energy: -230.552 Base-Backbone interact. energy: -0.134 local terms energy: -229.582594 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -685.212746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.212746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.212746 (E_RNA) where: Base-Base interactions energy: -466.385 where: short stacking energy: -193.741 Base-Backbone interact. energy: -1.477 local terms energy: -217.350722 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -46.145 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: 454 Temperature: 1.150000 Total energy: -647.866683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.866683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.866683 (E_RNA) where: Base-Base interactions energy: -454.340 where: short stacking energy: -183.941 Base-Backbone interact. energy: -1.335 local terms energy: -192.191543 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -40.311 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -457.845569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.845569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.845569 (E_RNA) where: Base-Base interactions energy: -288.981 where: short stacking energy: -125.444 Base-Backbone interact. energy: 2.719 local terms energy: -171.583297 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -479.930598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.930598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.930598 (E_RNA) where: Base-Base interactions energy: -279.868 where: short stacking energy: -154.390 Base-Backbone interact. energy: 5.083 local terms energy: -205.144877 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -319.277703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.277703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.277703 (E_RNA) where: Base-Base interactions energy: -184.074 where: short stacking energy: -95.608 Base-Backbone interact. energy: -2.301 local terms energy: -132.902988 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -7.432 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -237.990111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.990111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.990111 (E_RNA) where: Base-Base interactions energy: -102.929 where: short stacking energy: -82.977 Base-Backbone interact. energy: -1.776 local terms energy: -133.285205 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: 1.313 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: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -853.014255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.014255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.014255 (E_RNA) where: Base-Base interactions energy: -592.481 where: short stacking energy: -243.717 Base-Backbone interact. energy: -0.342 local terms energy: -260.191064 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -822.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.049821 (E_RNA) where: Base-Base interactions energy: -577.694 where: short stacking energy: -227.731 Base-Backbone interact. energy: -0.523 local terms energy: -243.832756 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -799.286138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.286138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.286138 (E_RNA) where: Base-Base interactions energy: -548.688 where: short stacking energy: -239.761 Base-Backbone interact. energy: -0.294 local terms energy: -250.304977 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -765.281176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.281176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.281176 (E_RNA) where: Base-Base interactions energy: -531.339 where: short stacking energy: -234.242 Base-Backbone interact. energy: -2.345 local terms energy: -231.597358 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -68.744 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -703.745595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.745595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.745595 (E_RNA) where: Base-Base interactions energy: -487.837 where: short stacking energy: -199.884 Base-Backbone interact. energy: -4.738 local terms energy: -211.169902 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -627.724114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.724114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.724114 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -193.367 Base-Backbone interact. energy: 0.709 local terms energy: -219.163383 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -481.106160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.106160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.106160 (E_RNA) where: Base-Base interactions energy: -287.335 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.406 local terms energy: -193.365205 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -449.006973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.006973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.006973 (E_RNA) where: Base-Base interactions energy: -261.805 where: short stacking energy: -136.754 Base-Backbone interact. energy: 0.866 local terms energy: -188.067625 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -27.021 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -307.163904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.163904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.163904 (E_RNA) where: Base-Base interactions energy: -156.700 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.256 local terms energy: -150.207978 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: 7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -216.914169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.914169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.914169 (E_RNA) where: Base-Base interactions energy: -69.352 where: short stacking energy: -55.703 Base-Backbone interact. energy: -1.130 local terms energy: -146.432174 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -0.874 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -848.520245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.520245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.520245 (E_RNA) where: Base-Base interactions energy: -597.873 where: short stacking energy: -238.208 Base-Backbone interact. energy: 0.835 local terms energy: -251.482122 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -64.440 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -826.908163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.908163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.908163 (E_RNA) where: Base-Base interactions energy: -574.021 where: short stacking energy: -232.439 Base-Backbone interact. energy: -0.325 local terms energy: -252.562185 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -797.545451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.545451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.545451 (E_RNA) where: Base-Base interactions energy: -540.064 where: short stacking energy: -244.634 Base-Backbone interact. energy: -0.479 local terms energy: -257.002824 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -75.062 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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -781.263808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.263808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.263808 (E_RNA) where: Base-Base interactions energy: -530.527 where: short stacking energy: -230.708 Base-Backbone interact. energy: -3.777 local terms energy: -246.959907 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -698.544447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.544447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.544447 (E_RNA) where: Base-Base interactions energy: -470.439 where: short stacking energy: -195.981 Base-Backbone interact. energy: -0.016 local terms energy: -228.088799 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -652.065974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.065974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.065974 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -193.491 Base-Backbone interact. energy: -0.354 local terms energy: -208.027559 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -29.965 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: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -478.099117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.099117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.099117 (E_RNA) where: Base-Base interactions energy: -274.434 where: short stacking energy: -133.170 Base-Backbone interact. energy: -1.538 local terms energy: -202.127673 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -36.037 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: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -457.172018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.172018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.172018 (E_RNA) where: Base-Base interactions energy: -274.043 where: short stacking energy: -139.733 Base-Backbone interact. energy: -1.742 local terms energy: -181.387473 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -37.198 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -311.420541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.420541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.420541 (E_RNA) where: Base-Base interactions energy: -166.183 where: short stacking energy: -97.954 Base-Backbone interact. energy: -2.246 local terms energy: -142.992406 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -14.672 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -194.767460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.767460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.767460 (E_RNA) where: Base-Base interactions energy: -69.955 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.087 local terms energy: -124.725145 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: 6.275 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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -854.230523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.230523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.230523 (E_RNA) where: Base-Base interactions energy: -599.096 where: short stacking energy: -249.346 Base-Backbone interact. energy: 0.680 local terms energy: -255.815044 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -827.025455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.025455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.025455 (E_RNA) where: Base-Base interactions energy: -569.443 where: short stacking energy: -239.299 Base-Backbone interact. energy: -0.757 local terms energy: -256.825055 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -68.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -763.384766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.384766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.384766 (E_RNA) where: Base-Base interactions energy: -516.213 where: short stacking energy: -230.504 Base-Backbone interact. energy: -0.324 local terms energy: -246.847116 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -63.299 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -730.997515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.997515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.997515 (E_RNA) where: Base-Base interactions energy: -497.421 where: short stacking energy: -212.598 Base-Backbone interact. energy: 3.196 local terms energy: -236.771806 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -685.816246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.816246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.816246 (E_RNA) where: Base-Base interactions energy: -467.943 where: short stacking energy: -176.816 Base-Backbone interact. energy: 1.266 local terms energy: -219.138437 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -45.240 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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -650.845401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.845401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.845401 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -185.540 Base-Backbone interact. energy: -0.288 local terms energy: -207.791658 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -460.448614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.448614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.448614 (E_RNA) where: Base-Base interactions energy: -284.304 where: short stacking energy: -140.590 Base-Backbone interact. energy: 3.468 local terms energy: -179.612449 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -27.705 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: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -425.819426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.819426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.819426 (E_RNA) where: Base-Base interactions energy: -237.443 where: short stacking energy: -129.325 Base-Backbone interact. energy: -0.613 local terms energy: -187.763081 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -31.518 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: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -338.002826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.002826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.002826 (E_RNA) where: Base-Base interactions energy: -177.973 where: short stacking energy: -86.050 Base-Backbone interact. energy: -0.885 local terms energy: -159.144570 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -8.479 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -211.149539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.149539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.149539 (E_RNA) where: Base-Base interactions energy: -72.053 where: short stacking energy: -58.343 Base-Backbone interact. energy: -0.542 local terms energy: -138.555275 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: 8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -859.231166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.231166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.231166 (E_RNA) where: Base-Base interactions energy: -620.122 where: short stacking energy: -248.285 Base-Backbone interact. energy: -2.099 local terms energy: -237.010209 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -75.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -839.879937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.879937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.879937 (E_RNA) where: Base-Base interactions energy: -579.056 where: short stacking energy: -244.618 Base-Backbone interact. energy: -1.344 local terms energy: -259.479893 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -782.709826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.709826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.709826 (E_RNA) where: Base-Base interactions energy: -533.266 where: short stacking energy: -216.985 Base-Backbone interact. energy: -0.688 local terms energy: -248.756336 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -64.074 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: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -724.007434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.007434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.007434 (E_RNA) where: Base-Base interactions energy: -500.533 where: short stacking energy: -210.278 Base-Backbone interact. energy: -2.375 local terms energy: -221.099339 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -59.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -703.610016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.610016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.610016 (E_RNA) where: Base-Base interactions energy: -489.328 where: short stacking energy: -206.725 Base-Backbone interact. energy: -2.355 local terms energy: -211.926958 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -650.369167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.369167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.369167 (E_RNA) where: Base-Base interactions energy: -440.817 where: short stacking energy: -178.228 Base-Backbone interact. energy: -0.665 local terms energy: -208.887191 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -23.858 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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -456.513466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.513466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.513466 (E_RNA) where: Base-Base interactions energy: -279.931 where: short stacking energy: -136.645 Base-Backbone interact. energy: 1.022 local terms energy: -177.604353 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -28.576 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -401.230190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.230190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.230190 (E_RNA) where: Base-Base interactions energy: -224.694 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.511 local terms energy: -176.025922 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -22.127 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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -379.031117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.031117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.031117 (E_RNA) where: Base-Base interactions energy: -199.922 where: short stacking energy: -120.293 Base-Backbone interact. energy: -0.875 local terms energy: -178.234042 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -24.703 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: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -232.727113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.727113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.727113 (E_RNA) where: Base-Base interactions energy: -98.404 where: short stacking energy: -91.680 Base-Backbone interact. energy: 0.026 local terms energy: -134.349621 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -862.760965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.760965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.760965 (E_RNA) where: Base-Base interactions energy: -600.893 where: short stacking energy: -232.102 Base-Backbone interact. energy: -1.594 local terms energy: -260.274178 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -72.185 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: 459 Temperature: 0.950000 Total energy: -806.242553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.242553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.242553 (E_RNA) where: Base-Base interactions energy: -568.760 where: short stacking energy: -246.939 Base-Backbone interact. energy: -1.094 local terms energy: -236.389165 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -66.758 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -812.841962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.841962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.841962 (E_RNA) where: Base-Base interactions energy: -570.949 where: short stacking energy: -233.261 Base-Backbone interact. energy: -0.970 local terms energy: -240.922459 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -68.706 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -737.335789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.335789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.335789 (E_RNA) where: Base-Base interactions energy: -508.363 where: short stacking energy: -213.885 Base-Backbone interact. energy: -0.540 local terms energy: -228.433313 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -714.123899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.123899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.123899 (E_RNA) where: Base-Base interactions energy: -496.467 where: short stacking energy: -200.529 Base-Backbone interact. energy: 0.521 local terms energy: -218.177746 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -669.779511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.779511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.779511 (E_RNA) where: Base-Base interactions energy: -450.860 where: short stacking energy: -191.451 Base-Backbone interact. energy: -2.451 local terms energy: -216.468626 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -492.650976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.650976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.650976 (E_RNA) where: Base-Base interactions energy: -308.549 where: short stacking energy: -149.796 Base-Backbone interact. energy: -2.182 local terms energy: -181.919983 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -385.110127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.110127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.110127 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -102.154 Base-Backbone interact. energy: -0.394 local terms energy: -159.765152 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -320.231206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.231206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.231206 (E_RNA) where: Base-Base interactions energy: -173.317 where: short stacking energy: -83.494 Base-Backbone interact. energy: 5.339 local terms energy: -152.253175 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -3.946 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -212.674117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.674117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.674117 (E_RNA) where: Base-Base interactions energy: -55.567 where: short stacking energy: -50.368 Base-Backbone interact. energy: 0.198 local terms energy: -157.304954 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -1.420 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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -841.660763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.660763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.660763 (E_RNA) where: Base-Base interactions energy: -599.927 where: short stacking energy: -235.692 Base-Backbone interact. energy: -1.272 local terms energy: -240.461595 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -61.653 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -817.347270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.347270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.347270 (E_RNA) where: Base-Base interactions energy: -551.089 where: short stacking energy: -252.818 Base-Backbone interact. energy: -0.241 local terms energy: -266.017520 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -75.268 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: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -804.645874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.645874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.645874 (E_RNA) where: Base-Base interactions energy: -570.791 where: short stacking energy: -230.683 Base-Backbone interact. energy: 0.166 local terms energy: -234.020860 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -65.429 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -734.524691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.524691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.524691 (E_RNA) where: Base-Base interactions energy: -501.622 where: short stacking energy: -223.196 Base-Backbone interact. energy: 0.497 local terms energy: -233.399889 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -66.364 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -696.313331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.313331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.313331 (E_RNA) where: Base-Base interactions energy: -469.178 where: short stacking energy: -181.960 Base-Backbone interact. energy: -2.163 local terms energy: -224.972595 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -612.320175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.320175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.320175 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -174.734 Base-Backbone interact. energy: -2.114 local terms energy: -205.067007 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -37.927 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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -456.228943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.228943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.228943 (E_RNA) where: Base-Base interactions energy: -274.408 where: short stacking energy: -134.205 Base-Backbone interact. energy: -0.744 local terms energy: -181.076679 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -398.982249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.982249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.982249 (E_RNA) where: Base-Base interactions energy: -223.933 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.916 local terms energy: -174.133145 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -327.443947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.443947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.443947 (E_RNA) where: Base-Base interactions energy: -163.618 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.636 local terms energy: -163.190145 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -231.892534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.892534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.892534 (E_RNA) where: Base-Base interactions energy: -90.838 where: short stacking energy: -75.414 Base-Backbone interact. energy: -0.682 local terms energy: -140.373088 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -835.557399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.557399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.557399 (E_RNA) where: Base-Base interactions energy: -584.220 where: short stacking energy: -239.561 Base-Backbone interact. energy: -0.856 local terms energy: -250.481529 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -67.851 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: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -807.750028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.750028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.750028 (E_RNA) where: Base-Base interactions energy: -551.088 where: short stacking energy: -232.096 Base-Backbone interact. energy: -0.364 local terms energy: -256.298283 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -66.233 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -792.512669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.512669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.512669 (E_RNA) where: Base-Base interactions energy: -542.615 where: short stacking energy: -231.352 Base-Backbone interact. energy: -0.638 local terms energy: -249.259492 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -67.430 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: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -757.490294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.490294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.490294 (E_RNA) where: Base-Base interactions energy: -513.777 where: short stacking energy: -232.212 Base-Backbone interact. energy: -1.073 local terms energy: -242.640401 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -717.715353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.715353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.715353 (E_RNA) where: Base-Base interactions energy: -509.929 where: short stacking energy: -207.068 Base-Backbone interact. energy: -0.829 local terms energy: -206.958160 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -53.075 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -594.821172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.821172 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -168.813 Base-Backbone interact. energy: 1.318 local terms energy: -195.873065 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -444.379395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.379395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.379395 (E_RNA) where: Base-Base interactions energy: -269.022 where: short stacking energy: -121.955 Base-Backbone interact. energy: -0.729 local terms energy: -174.628410 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -24.692 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: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -376.595245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.595245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.595245 (E_RNA) where: Base-Base interactions energy: -219.462 where: short stacking energy: -105.530 Base-Backbone interact. energy: -0.517 local terms energy: -156.616049 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -310.026647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.026647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.026647 (E_RNA) where: Base-Base interactions energy: -164.679 where: short stacking energy: -75.450 Base-Backbone interact. energy: 0.999 local terms energy: -146.346720 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: 0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -222.830655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.830655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.830655 (E_RNA) where: Base-Base interactions energy: -86.414 where: short stacking energy: -57.584 Base-Backbone interact. energy: -1.013 local terms energy: -135.404060 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: 2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -838.874701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.874701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.874701 (E_RNA) where: Base-Base interactions energy: -595.468 where: short stacking energy: -249.873 Base-Backbone interact. energy: -0.704 local terms energy: -242.703244 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -35.397 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -837.115211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.115211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.115211 (E_RNA) where: Base-Base interactions energy: -569.448 where: short stacking energy: -253.505 Base-Backbone interact. energy: -0.845 local terms energy: -266.822194 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -74.298 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: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -794.645296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.645296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.645296 (E_RNA) where: Base-Base interactions energy: -575.578 where: short stacking energy: -229.918 Base-Backbone interact. energy: -0.705 local terms energy: -218.361635 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -56.836 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -753.070170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.070170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.070170 (E_RNA) where: Base-Base interactions energy: -511.172 where: short stacking energy: -223.785 Base-Backbone interact. energy: -0.425 local terms energy: -241.473322 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -68.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -627.796757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.796757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.796757 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -188.341 Base-Backbone interact. energy: -1.343 local terms energy: -198.206075 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -664.648801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.648801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.648801 (E_RNA) where: Base-Base interactions energy: -466.357 where: short stacking energy: -203.008 Base-Backbone interact. energy: -2.159 local terms energy: -196.132779 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -471.253594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.253594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.253594 (E_RNA) where: Base-Base interactions energy: -284.617 where: short stacking energy: -134.237 Base-Backbone interact. energy: 0.489 local terms energy: -187.125076 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -30.446 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -382.705999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.705999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.705999 (E_RNA) where: Base-Base interactions energy: -225.345 where: short stacking energy: -114.616 Base-Backbone interact. energy: -1.750 local terms energy: -155.611636 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -14.683 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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -323.559443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.559443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.559443 (E_RNA) where: Base-Base interactions energy: -181.783 where: short stacking energy: -80.736 Base-Backbone interact. energy: 2.125 local terms energy: -143.900872 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: 9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -227.903603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.903603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.903603 (E_RNA) where: Base-Base interactions energy: -90.902 where: short stacking energy: -75.871 Base-Backbone interact. energy: 2.965 local terms energy: -139.966277 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -831.539015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.539015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.539015 (E_RNA) where: Base-Base interactions energy: -578.916 where: short stacking energy: -239.877 Base-Backbone interact. energy: 0.384 local terms energy: -253.007530 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -68.886 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -807.937850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.937850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.937850 (E_RNA) where: Base-Base interactions energy: -561.234 where: short stacking energy: -233.966 Base-Backbone interact. energy: -1.116 local terms energy: -245.587205 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -61.629 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: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -794.900345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.900345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.900345 (E_RNA) where: Base-Base interactions energy: -535.866 where: short stacking energy: -235.183 Base-Backbone interact. energy: -0.917 local terms energy: -258.117464 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -78.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -744.924787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.924787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.924787 (E_RNA) where: Base-Base interactions energy: -513.056 where: short stacking energy: -228.111 Base-Backbone interact. energy: -0.748 local terms energy: -231.121156 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -662.014299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.014299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.014299 (E_RNA) where: Base-Base interactions energy: -444.854 where: short stacking energy: -190.162 Base-Backbone interact. energy: 4.317 local terms energy: -221.477737 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -672.993500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.993500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.993500 (E_RNA) where: Base-Base interactions energy: -468.266 where: short stacking energy: -184.722 Base-Backbone interact. energy: 0.445 local terms energy: -205.173358 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -51.450 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -490.386805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.386805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386805 (E_RNA) where: Base-Base interactions energy: -305.362 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.828 local terms energy: -184.197286 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -373.205155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.205155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.205155 (E_RNA) where: Base-Base interactions energy: -192.175 where: short stacking energy: -97.204 Base-Backbone interact. energy: -0.800 local terms energy: -180.230027 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -341.125109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.125109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.125109 (E_RNA) where: Base-Base interactions energy: -177.497 where: short stacking energy: -104.381 Base-Backbone interact. energy: 0.166 local terms energy: -163.794151 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -6.970 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: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -204.817297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.817297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.817297 (E_RNA) where: Base-Base interactions energy: -83.642 where: short stacking energy: -57.758 Base-Backbone interact. energy: 0.252 local terms energy: -121.427708 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: 1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -841.825161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.825161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.825161 (E_RNA) where: Base-Base interactions energy: -580.754 where: short stacking energy: -239.480 Base-Backbone interact. energy: 0.258 local terms energy: -261.328915 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -814.374567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.374567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.374567 (E_RNA) where: Base-Base interactions energy: -566.394 where: short stacking energy: -234.683 Base-Backbone interact. energy: -1.545 local terms energy: -246.435521 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -64.702 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -792.863318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.863318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.863318 (E_RNA) where: Base-Base interactions energy: -534.899 where: short stacking energy: -240.849 Base-Backbone interact. energy: -1.214 local terms energy: -256.750003 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -68.033 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -768.023767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.023767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.023767 (E_RNA) where: Base-Base interactions energy: -529.866 where: short stacking energy: -224.736 Base-Backbone interact. energy: -1.549 local terms energy: -236.608533 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -69.335 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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -672.486113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.486113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.486113 (E_RNA) where: Base-Base interactions energy: -457.021 where: short stacking energy: -179.173 Base-Backbone interact. energy: -3.022 local terms energy: -212.443400 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -663.420250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.420250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.420250 (E_RNA) where: Base-Base interactions energy: -441.892 where: short stacking energy: -194.649 Base-Backbone interact. energy: 3.733 local terms energy: -225.260640 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -56.077 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -462.219148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.219148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.219148 (E_RNA) where: Base-Base interactions energy: -275.309 where: short stacking energy: -127.244 Base-Backbone interact. energy: -3.347 local terms energy: -183.563587 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -451.292774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.292774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.292774 (E_RNA) where: Base-Base interactions energy: -262.322 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.211 local terms energy: -188.759247 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -367.619222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.619222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.619222 (E_RNA) where: Base-Base interactions energy: -211.635 where: short stacking energy: -126.869 Base-Backbone interact. energy: -0.596 local terms energy: -155.388248 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -205.514059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.514059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.514059 (E_RNA) where: Base-Base interactions energy: -79.926 where: short stacking energy: -52.464 Base-Backbone interact. energy: -0.739 local terms energy: -124.849523 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -30.121 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -836.349207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.349207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.349207 (E_RNA) where: Base-Base interactions energy: -579.640 where: short stacking energy: -251.467 Base-Backbone interact. energy: -0.911 local terms energy: -255.798159 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -66.023 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: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -816.940379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.940379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.940379 (E_RNA) where: Base-Base interactions energy: -561.248 where: short stacking energy: -241.575 Base-Backbone interact. energy: -1.321 local terms energy: -254.371135 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -69.288 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -773.906989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.906989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.906989 (E_RNA) where: Base-Base interactions energy: -538.997 where: short stacking energy: -230.028 Base-Backbone interact. energy: -2.122 local terms energy: -232.788103 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -66.477 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: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -767.356327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.356327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.356327 (E_RNA) where: Base-Base interactions energy: -539.334 where: short stacking energy: -229.165 Base-Backbone interact. energy: -1.256 local terms energy: -226.766190 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -703.832134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.832134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.832134 (E_RNA) where: Base-Base interactions energy: -492.462 where: short stacking energy: -194.502 Base-Backbone interact. energy: 4.188 local terms energy: -215.557726 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -645.480008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.480008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.480008 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -182.167 Base-Backbone interact. energy: -2.255 local terms energy: -217.841661 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -469.316022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.316022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316022 (E_RNA) where: Base-Base interactions energy: -282.271 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.649 local terms energy: -186.396697 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -428.340672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.340672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.340672 (E_RNA) where: Base-Base interactions energy: -259.545 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.689 local terms energy: -168.106437 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -16.683 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: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -337.722111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.722111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.722111 (E_RNA) where: Base-Base interactions energy: -177.536 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.437 local terms energy: -159.749084 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -3.374 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: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -214.462382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.462382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.462382 (E_RNA) where: Base-Base interactions energy: -77.469 where: short stacking energy: -58.980 Base-Backbone interact. energy: 1.428 local terms energy: -138.420985 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: 6.774 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -836.497685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.497685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.497685 (E_RNA) where: Base-Base interactions energy: -571.859 where: short stacking energy: -246.413 Base-Backbone interact. energy: -0.454 local terms energy: -264.185001 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -806.911646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.911646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.911646 (E_RNA) where: Base-Base interactions energy: -558.623 where: short stacking energy: -225.813 Base-Backbone interact. energy: -0.608 local terms energy: -247.681579 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -65.995 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -784.287323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.287323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.287323 (E_RNA) where: Base-Base interactions energy: -534.819 where: short stacking energy: -241.031 Base-Backbone interact. energy: -1.361 local terms energy: -248.107229 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -68.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -773.804814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.804814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.804814 (E_RNA) where: Base-Base interactions energy: -550.980 where: short stacking energy: -229.443 Base-Backbone interact. energy: -1.327 local terms energy: -221.497572 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -712.459784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.459784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.459784 (E_RNA) where: Base-Base interactions energy: -492.667 where: short stacking energy: -211.312 Base-Backbone interact. energy: -0.269 local terms energy: -219.523440 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -32.907 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: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -667.865592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.865592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.865592 (E_RNA) where: Base-Base interactions energy: -445.719 where: short stacking energy: -187.808 Base-Backbone interact. energy: -2.792 local terms energy: -219.353757 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -51.091 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -457.499269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.499269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.499269 (E_RNA) where: Base-Base interactions energy: -280.030 where: short stacking energy: -146.964 Base-Backbone interact. energy: -1.072 local terms energy: -176.397080 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -25.708 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: 466 Temperature: 1.250000 Total energy: -408.954031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.954031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.954031 (E_RNA) where: Base-Base interactions energy: -241.735 where: short stacking energy: -127.453 Base-Backbone interact. energy: -1.779 local terms energy: -165.439930 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -22.583 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: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -366.065373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.065373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.065373 (E_RNA) where: Base-Base interactions energy: -218.210 where: short stacking energy: -100.878 Base-Backbone interact. energy: -0.857 local terms energy: -146.998618 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -201.316006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.316006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.316006 (E_RNA) where: Base-Base interactions energy: -73.068 where: short stacking energy: -61.038 Base-Backbone interact. energy: 0.505 local terms energy: -128.753207 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: 4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -829.901158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.901158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.901158 (E_RNA) where: Base-Base interactions energy: -579.962 where: short stacking energy: -259.033 Base-Backbone interact. energy: -0.074 local terms energy: -249.865073 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -35.426 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: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -815.870864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.870864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.870864 (E_RNA) where: Base-Base interactions energy: -578.705 where: short stacking energy: -232.675 Base-Backbone interact. energy: -0.528 local terms energy: -236.637657 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -65.150 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -782.720548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.720548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.720548 (E_RNA) where: Base-Base interactions energy: -542.944 where: short stacking energy: -225.884 Base-Backbone interact. energy: -0.049 local terms energy: -239.728332 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -774.685054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.685054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.685054 (E_RNA) where: Base-Base interactions energy: -543.601 where: short stacking energy: -222.567 Base-Backbone interact. energy: -2.776 local terms energy: -228.307351 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -681.985546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.985546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.985546 (E_RNA) where: Base-Base interactions energy: -475.865 where: short stacking energy: -196.715 Base-Backbone interact. energy: -1.792 local terms energy: -204.328630 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -643.474283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.474283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.474283 (E_RNA) where: Base-Base interactions energy: -431.308 where: short stacking energy: -191.463 Base-Backbone interact. energy: -0.356 local terms energy: -211.809777 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -54.723 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -478.448083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.448083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.448083 (E_RNA) where: Base-Base interactions energy: -284.250 where: short stacking energy: -130.218 Base-Backbone interact. energy: 0.096 local terms energy: -194.294076 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -20.952 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -410.478038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.478038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.478038 (E_RNA) where: Base-Base interactions energy: -227.680 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.813 local terms energy: -181.985312 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -16.996 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -395.304231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.304231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.304231 (E_RNA) where: Base-Base interactions energy: -234.212 where: short stacking energy: -122.230 Base-Backbone interact. energy: 0.565 local terms energy: -161.657125 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -199.139882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.139882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.139882 (E_RNA) where: Base-Base interactions energy: -60.949 where: short stacking energy: -48.697 Base-Backbone interact. energy: -1.197 local terms energy: -136.993104 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -19.544 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: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -845.365479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.365479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.365479 (E_RNA) where: Base-Base interactions energy: -586.952 where: short stacking energy: -252.058 Base-Backbone interact. energy: -2.342 local terms energy: -256.071547 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -71.996 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -831.280937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.280937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.280937 (E_RNA) where: Base-Base interactions energy: -581.136 where: short stacking energy: -245.713 Base-Backbone interact. energy: -1.039 local terms energy: -249.106585 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -62.765 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -775.865938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.865938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.865938 (E_RNA) where: Base-Base interactions energy: -537.913 where: short stacking energy: -226.099 Base-Backbone interact. energy: -0.634 local terms energy: -237.318938 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -66.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -797.244834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.244834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.244834 (E_RNA) where: Base-Base interactions energy: -549.838 where: short stacking energy: -229.202 Base-Backbone interact. energy: -2.261 local terms energy: -245.145777 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -699.012283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.012283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.012283 (E_RNA) where: Base-Base interactions energy: -473.391 where: short stacking energy: -195.978 Base-Backbone interact. energy: -1.518 local terms energy: -224.103651 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -641.883978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.883978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.883978 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -184.249 Base-Backbone interact. energy: 2.133 local terms energy: -206.554271 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -537.005037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.005037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.005037 (E_RNA) where: Base-Base interactions energy: -325.506 where: short stacking energy: -158.015 Base-Backbone interact. energy: 0.432 local terms energy: -211.930604 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -44.750 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: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -360.782961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.782961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.782961 (E_RNA) where: Base-Base interactions energy: -200.479 where: short stacking energy: -106.132 Base-Backbone interact. energy: 1.441 local terms energy: -161.744518 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -394.257411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.257411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.257411 (E_RNA) where: Base-Base interactions energy: -217.759 where: short stacking energy: -124.288 Base-Backbone interact. energy: 0.575 local terms energy: -177.072685 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -201.589376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.589376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.589376 (E_RNA) where: Base-Base interactions energy: -67.897 where: short stacking energy: -52.485 Base-Backbone interact. energy: 2.290 local terms energy: -135.982447 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -1.265 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: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -835.219502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.219502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.219502 (E_RNA) where: Base-Base interactions energy: -580.125 where: short stacking energy: -247.952 Base-Backbone interact. energy: -1.325 local terms energy: -253.770085 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -73.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -841.638781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.638781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.638781 (E_RNA) where: Base-Base interactions energy: -588.072 where: short stacking energy: -239.510 Base-Backbone interact. energy: -1.378 local terms energy: -252.188373 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -61.932 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -769.176955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.176955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.176955 (E_RNA) where: Base-Base interactions energy: -527.494 where: short stacking energy: -223.824 Base-Backbone interact. energy: -1.640 local terms energy: -240.042828 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -60.661 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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -775.378954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.378954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.378954 (E_RNA) where: Base-Base interactions energy: -534.768 where: short stacking energy: -212.864 Base-Backbone interact. energy: -1.738 local terms energy: -238.872843 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -706.646378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.646378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.646378 (E_RNA) where: Base-Base interactions energy: -472.241 where: short stacking energy: -197.305 Base-Backbone interact. energy: -1.219 local terms energy: -233.185931 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -652.789419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.789419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.789419 (E_RNA) where: Base-Base interactions energy: -450.153 where: short stacking energy: -173.301 Base-Backbone interact. energy: 0.060 local terms energy: -202.696779 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -46.031 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -570.122888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.122888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.122888 (E_RNA) where: Base-Base interactions energy: -377.312 where: short stacking energy: -169.996 Base-Backbone interact. energy: 0.721 local terms energy: -193.531767 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -45.508 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -436.798578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.798578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.798578 (E_RNA) where: Base-Base interactions energy: -275.562 where: short stacking energy: -114.626 Base-Backbone interact. energy: -0.983 local terms energy: -160.254036 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -367.065729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.065729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.065729 (E_RNA) where: Base-Base interactions energy: -202.635 where: short stacking energy: -99.360 Base-Backbone interact. energy: -0.508 local terms energy: -163.923384 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -15.374 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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -256.521300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.521300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.521300 (E_RNA) where: Base-Base interactions energy: -118.985 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.634 local terms energy: -136.902297 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: 6.671 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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -848.603978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.603978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.603978 (E_RNA) where: Base-Base interactions energy: -598.322 where: short stacking energy: -251.367 Base-Backbone interact. energy: -0.688 local terms energy: -249.594075 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -70.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -833.895563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.895563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.895563 (E_RNA) where: Base-Base interactions energy: -583.973 where: short stacking energy: -239.965 Base-Backbone interact. energy: -0.423 local terms energy: -249.499022 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -801.133603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.133603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.133603 (E_RNA) where: Base-Base interactions energy: -565.179 where: short stacking energy: -227.450 Base-Backbone interact. energy: -1.184 local terms energy: -234.770927 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -764.986521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.986521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.986521 (E_RNA) where: Base-Base interactions energy: -517.291 where: short stacking energy: -221.663 Base-Backbone interact. energy: -0.154 local terms energy: -247.541669 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -61.107 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: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -720.203356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.203356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.203356 (E_RNA) where: Base-Base interactions energy: -497.690 where: short stacking energy: -208.869 Base-Backbone interact. energy: 2.075 local terms energy: -224.588705 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -657.214109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.214109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.214109 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -177.488 Base-Backbone interact. energy: -0.405 local terms energy: -214.299733 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -584.122214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122214 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -160.299 Base-Backbone interact. energy: -1.287 local terms energy: -195.547456 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -33.813 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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -429.454691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.454691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.454691 (E_RNA) where: Base-Base interactions energy: -258.428 where: short stacking energy: -113.330 Base-Backbone interact. energy: 1.823 local terms energy: -172.849658 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -323.119607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.119607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.119607 (E_RNA) where: Base-Base interactions energy: -174.726 where: short stacking energy: -104.129 Base-Backbone interact. energy: 0.329 local terms energy: -148.722547 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -30.514 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: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -212.265582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.265582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.265582 (E_RNA) where: Base-Base interactions energy: -83.763 where: short stacking energy: -73.272 Base-Backbone interact. energy: -2.756 local terms energy: -125.746409 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -845.420894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.420894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.420894 (E_RNA) where: Base-Base interactions energy: -574.072 where: short stacking energy: -250.475 Base-Backbone interact. energy: -0.321 local terms energy: -271.027941 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -76.758 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -828.319078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.319078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.319078 (E_RNA) where: Base-Base interactions energy: -588.751 where: short stacking energy: -249.268 Base-Backbone interact. energy: 1.563 local terms energy: -241.131157 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -32.866 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: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -804.131861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.131861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.131861 (E_RNA) where: Base-Base interactions energy: -567.251 where: short stacking energy: -234.554 Base-Backbone interact. energy: -1.684 local terms energy: -235.197044 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -66.636 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -741.722020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.722020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.722020 (E_RNA) where: Base-Base interactions energy: -521.494 where: short stacking energy: -218.632 Base-Backbone interact. energy: -0.138 local terms energy: -220.090224 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -57.344 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -692.477194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.477194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.477194 (E_RNA) where: Base-Base interactions energy: -467.332 where: short stacking energy: -184.645 Base-Backbone interact. energy: 0.331 local terms energy: -225.476309 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -662.081250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.081250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.081250 (E_RNA) where: Base-Base interactions energy: -449.601 where: short stacking energy: -189.879 Base-Backbone interact. energy: -0.783 local terms energy: -211.696667 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.849 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: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -579.966123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.966123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.966123 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -151.052 Base-Backbone interact. energy: -1.637 local terms energy: -195.860501 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -37.698 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -419.118394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.118394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.118394 (E_RNA) where: Base-Base interactions energy: -242.006 where: short stacking energy: -151.388 Base-Backbone interact. energy: 0.318 local terms energy: -177.429995 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -28.169 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -312.366343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.366343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.366343 (E_RNA) where: Base-Base interactions energy: -148.558 where: short stacking energy: -77.089 Base-Backbone interact. energy: -0.761 local terms energy: -163.047286 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -201.392614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.392614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.392614 (E_RNA) where: Base-Base interactions energy: -66.359 where: short stacking energy: -54.970 Base-Backbone interact. energy: 1.501 local terms energy: -136.534378 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: 4.693 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -841.230544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.230544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.230544 (E_RNA) where: Base-Base interactions energy: -585.229 where: short stacking energy: -245.884 Base-Backbone interact. energy: 0.639 local terms energy: -256.640619 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -69.230 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: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -819.517514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.517514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.517514 (E_RNA) where: Base-Base interactions energy: -588.127 where: short stacking energy: -244.517 Base-Backbone interact. energy: -1.470 local terms energy: -229.921234 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -785.526162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.526162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.526162 (E_RNA) where: Base-Base interactions energy: -553.823 where: short stacking energy: -220.361 Base-Backbone interact. energy: -0.226 local terms energy: -231.477129 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -62.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -743.899037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.899037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.899037 (E_RNA) where: Base-Base interactions energy: -512.448 where: short stacking energy: -215.414 Base-Backbone interact. energy: -0.447 local terms energy: -231.004584 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -35.945 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: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -697.061659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.061659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.061659 (E_RNA) where: Base-Base interactions energy: -480.390 where: short stacking energy: -201.235 Base-Backbone interact. energy: -1.297 local terms energy: -215.375085 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -655.331408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.331408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.331408 (E_RNA) where: Base-Base interactions energy: -453.516 where: short stacking energy: -183.584 Base-Backbone interact. energy: -1.156 local terms energy: -200.659379 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -551.245547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.245547 (E_RNA) where: Base-Base interactions energy: -367.198 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.743 local terms energy: -183.304578 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -393.425804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.425804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.425804 (E_RNA) where: Base-Base interactions energy: -229.679 where: short stacking energy: -105.023 Base-Backbone interact. energy: 0.431 local terms energy: -164.177147 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -282.415422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.415422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.415422 (E_RNA) where: Base-Base interactions energy: -140.162 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.420 local terms energy: -141.833146 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: 2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -208.201468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.201468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.201468 (E_RNA) where: Base-Base interactions energy: -94.171 where: short stacking energy: -59.806 Base-Backbone interact. energy: 1.294 local terms energy: -115.325337 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: 4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -842.215001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.215001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.215001 (E_RNA) where: Base-Base interactions energy: -581.349 where: short stacking energy: -263.887 Base-Backbone interact. energy: -0.045 local terms energy: -260.820673 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -808.662433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.662433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.662433 (E_RNA) where: Base-Base interactions energy: -557.513 where: short stacking energy: -234.351 Base-Backbone interact. energy: -0.362 local terms energy: -250.787312 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -66.288 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: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -786.844688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.844688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.844688 (E_RNA) where: Base-Base interactions energy: -538.449 where: short stacking energy: -219.010 Base-Backbone interact. energy: -0.991 local terms energy: -247.404376 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -742.683673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.683673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.683673 (E_RNA) where: Base-Base interactions energy: -506.113 where: short stacking energy: -218.815 Base-Backbone interact. energy: 0.384 local terms energy: -236.954831 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -64.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -678.014010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.014010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.014010 (E_RNA) where: Base-Base interactions energy: -459.557 where: short stacking energy: -201.210 Base-Backbone interact. energy: -0.882 local terms energy: -217.575031 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -656.585120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.585120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.585120 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -192.702 Base-Backbone interact. energy: -2.183 local terms energy: -215.732130 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -47.418 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: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -491.508342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.508342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.508342 (E_RNA) where: Base-Base interactions energy: -305.361 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.542 local terms energy: -185.606178 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -24.447 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -388.506702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.506702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.506702 (E_RNA) where: Base-Base interactions energy: -230.776 where: short stacking energy: -111.484 Base-Backbone interact. energy: 1.571 local terms energy: -159.301378 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -14.577 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: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -337.286687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.286687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.286687 (E_RNA) where: Base-Base interactions energy: -170.223 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.301 local terms energy: -166.762181 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -12.022 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: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -214.252761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.252761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.252761 (E_RNA) where: Base-Base interactions energy: -85.164 where: short stacking energy: -59.031 Base-Backbone interact. energy: -1.159 local terms energy: -127.929072 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: 2.620 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -854.065200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.065200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.065200 (E_RNA) where: Base-Base interactions energy: -582.055 where: short stacking energy: -257.406 Base-Backbone interact. energy: -1.862 local terms energy: -270.148620 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -72.829 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -819.742813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.742813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.742813 (E_RNA) where: Base-Base interactions energy: -564.144 where: short stacking energy: -236.979 Base-Backbone interact. energy: 1.197 local terms energy: -256.795101 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -763.645104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.645104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.645104 (E_RNA) where: Base-Base interactions energy: -502.803 where: short stacking energy: -211.921 Base-Backbone interact. energy: -1.142 local terms energy: -259.700033 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -36.728 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: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -781.136508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.136508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.136508 (E_RNA) where: Base-Base interactions energy: -566.274 where: short stacking energy: -218.370 Base-Backbone interact. energy: -1.790 local terms energy: -213.072618 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -683.639917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.639917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.639917 (E_RNA) where: Base-Base interactions energy: -456.497 where: short stacking energy: -190.660 Base-Backbone interact. energy: -1.239 local terms energy: -225.903826 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -668.367852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.367852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.367852 (E_RNA) where: Base-Base interactions energy: -450.198 where: short stacking energy: -198.193 Base-Backbone interact. energy: -0.584 local terms energy: -217.585024 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.988 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -519.691866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.691866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.691866 (E_RNA) where: Base-Base interactions energy: -338.360 where: short stacking energy: -162.445 Base-Backbone interact. energy: 0.857 local terms energy: -182.188874 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -28.137 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -378.107659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.107659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.107659 (E_RNA) where: Base-Base interactions energy: -214.383 where: short stacking energy: -113.032 Base-Backbone interact. energy: -1.487 local terms energy: -162.237479 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -343.031413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.031413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.031413 (E_RNA) where: Base-Base interactions energy: -187.819 where: short stacking energy: -104.500 Base-Backbone interact. energy: -1.469 local terms energy: -153.743548 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -244.600504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.600504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.600504 (E_RNA) where: Base-Base interactions energy: -118.511 where: short stacking energy: -70.844 Base-Backbone interact. energy: 5.518 local terms energy: -131.607844 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: 4.131 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -849.916787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.916787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.916787 (E_RNA) where: Base-Base interactions energy: -592.803 where: short stacking energy: -257.686 Base-Backbone interact. energy: -2.169 local terms energy: -254.944294 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -74.159 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -821.829686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.829686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.829686 (E_RNA) where: Base-Base interactions energy: -575.552 where: short stacking energy: -245.127 Base-Backbone interact. energy: 0.588 local terms energy: -246.865728 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -61.633 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -797.189334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.189334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.189334 (E_RNA) where: Base-Base interactions energy: -538.417 where: short stacking energy: -242.240 Base-Backbone interact. energy: -0.080 local terms energy: -258.692740 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -75.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -776.135841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.135841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.135841 (E_RNA) where: Base-Base interactions energy: -552.895 where: short stacking energy: -216.174 Base-Backbone interact. energy: -0.237 local terms energy: -223.003626 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -677.422674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.422674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.422674 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -181.761 Base-Backbone interact. energy: -2.149 local terms energy: -233.267272 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -646.908866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.908866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.908866 (E_RNA) where: Base-Base interactions energy: -451.863 where: short stacking energy: -177.785 Base-Backbone interact. energy: -1.767 local terms energy: -193.279044 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -526.727872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.727872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.727872 (E_RNA) where: Base-Base interactions energy: -334.750 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.797 local terms energy: -191.180375 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -34.135 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -393.478366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.478366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.478366 (E_RNA) where: Base-Base interactions energy: -249.798 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.921 local terms energy: -142.760005 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -345.644973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.644973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.644973 (E_RNA) where: Base-Base interactions energy: -185.637 where: short stacking energy: -93.442 Base-Backbone interact. energy: -0.731 local terms energy: -159.277371 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -10.252 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: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -257.733362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.733362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.733362 (E_RNA) where: Base-Base interactions energy: -116.986 where: short stacking energy: -65.164 Base-Backbone interact. energy: 0.797 local terms energy: -141.544228 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: 10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -842.951110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.951110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.951110 (E_RNA) where: Base-Base interactions energy: -584.873 where: short stacking energy: -254.782 Base-Backbone interact. energy: -1.785 local terms energy: -256.293397 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -74.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -824.919541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.919541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.919541 (E_RNA) where: Base-Base interactions energy: -575.420 where: short stacking energy: -236.800 Base-Backbone interact. energy: -1.077 local terms energy: -248.422676 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -64.046 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -798.859568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.859568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.859568 (E_RNA) where: Base-Base interactions energy: -552.710 where: short stacking energy: -252.341 Base-Backbone interact. energy: -1.385 local terms energy: -244.764219 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -757.825428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.825428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.825428 (E_RNA) where: Base-Base interactions energy: -530.613 where: short stacking energy: -208.471 Base-Backbone interact. energy: -2.126 local terms energy: -225.086304 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -46.783 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: 476 Temperature: 1.100000 Total energy: -699.706481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.706481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.706481 (E_RNA) where: Base-Base interactions energy: -482.602 where: short stacking energy: -198.283 Base-Backbone interact. energy: -0.848 local terms energy: -216.256233 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -51.903 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: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -623.783787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.783787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.783787 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -181.057 Base-Backbone interact. energy: -2.754 local terms energy: -215.268644 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -40.675 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -530.823085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.823085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.823085 (E_RNA) where: Base-Base interactions energy: -328.606 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.000 local terms energy: -202.217405 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -406.308612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.308612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.308612 (E_RNA) where: Base-Base interactions energy: -237.549 where: short stacking energy: -115.243 Base-Backbone interact. energy: 0.999 local terms energy: -169.758622 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -341.385533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.385533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.385533 (E_RNA) where: Base-Base interactions energy: -193.863 where: short stacking energy: -96.802 Base-Backbone interact. energy: -2.060 local terms energy: -145.462613 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -208.939872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.939872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.939872 (E_RNA) where: Base-Base interactions energy: -94.279 where: short stacking energy: -79.216 Base-Backbone interact. energy: 2.712 local terms energy: -117.372828 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: 7.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -836.098713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.098713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.098713 (E_RNA) where: Base-Base interactions energy: -572.887 where: short stacking energy: -243.847 Base-Backbone interact. energy: 0.826 local terms energy: -264.037222 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -71.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -793.754129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.754129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.754129 (E_RNA) where: Base-Base interactions energy: -544.698 where: short stacking energy: -232.168 Base-Backbone interact. energy: -0.536 local terms energy: -248.519551 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -31.248 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: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -797.922322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.922322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.922322 (E_RNA) where: Base-Base interactions energy: -555.275 where: short stacking energy: -236.280 Base-Backbone interact. energy: -0.627 local terms energy: -242.020050 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -761.122956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.122956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.122956 (E_RNA) where: Base-Base interactions energy: -528.129 where: short stacking energy: -206.221 Base-Backbone interact. energy: -0.461 local terms energy: -232.533248 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -52.286 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: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -658.614113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.614113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.614113 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -176.943 Base-Backbone interact. energy: -1.467 local terms energy: -218.768255 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -642.656472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.656472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.656472 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -177.150 Base-Backbone interact. energy: -1.448 local terms energy: -214.770851 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -46.906 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: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -513.548765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.548765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.548765 (E_RNA) where: Base-Base interactions energy: -325.018 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.663 local terms energy: -187.867727 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -19.914 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -442.199288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.199288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.199288 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -138.146 Base-Backbone interact. energy: -1.238 local terms energy: -178.355644 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -28.950 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: 477 Temperature: 1.300000 Total energy: -351.555049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.555049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.555049 (E_RNA) where: Base-Base interactions energy: -199.596 where: short stacking energy: -94.939 Base-Backbone interact. energy: 1.812 local terms energy: -153.771074 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -235.844042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.844042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.844042 (E_RNA) where: Base-Base interactions energy: -89.045 where: short stacking energy: -56.929 Base-Backbone interact. energy: 0.625 local terms energy: -147.424886 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: 4.735 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -849.146077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.146077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.146077 (E_RNA) where: Base-Base interactions energy: -596.547 where: short stacking energy: -254.174 Base-Backbone interact. energy: -1.469 local terms energy: -251.130801 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -70.520 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: 478 Temperature: 0.950000 Total energy: -810.425687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.425687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.425687 (E_RNA) where: Base-Base interactions energy: -568.441 where: short stacking energy: -238.758 Base-Backbone interact. energy: -0.369 local terms energy: -241.615506 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -72.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -797.304650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.304650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.304650 (E_RNA) where: Base-Base interactions energy: -569.810 where: short stacking energy: -237.560 Base-Backbone interact. energy: -1.002 local terms energy: -226.493470 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -63.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -749.898560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.898560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.898560 (E_RNA) where: Base-Base interactions energy: -519.980 where: short stacking energy: -212.445 Base-Backbone interact. energy: -1.256 local terms energy: -228.662432 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -690.611708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.611708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.611708 (E_RNA) where: Base-Base interactions energy: -478.778 where: short stacking energy: -192.413 Base-Backbone interact. energy: -0.478 local terms energy: -211.356516 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.416 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: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -615.268411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.268411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.268411 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -165.906 Base-Backbone interact. energy: -1.881 local terms energy: -215.276081 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -455.515792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.515792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.515792 (E_RNA) where: Base-Base interactions energy: -279.023 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.995 local terms energy: -175.497449 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -442.002590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.002590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.002590 (E_RNA) where: Base-Base interactions energy: -276.045 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.052 local terms energy: -165.905475 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -355.688987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.688987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.688987 (E_RNA) where: Base-Base interactions energy: -202.085 where: short stacking energy: -119.193 Base-Backbone interact. energy: 0.702 local terms energy: -154.306487 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -244.684342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.684342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.684342 (E_RNA) where: Base-Base interactions energy: -100.946 where: short stacking energy: -73.045 Base-Backbone interact. energy: -1.572 local terms energy: -142.166277 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: 4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -852.557281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.557281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.557281 (E_RNA) where: Base-Base interactions energy: -580.480 where: short stacking energy: -253.737 Base-Backbone interact. energy: -1.939 local terms energy: -270.138673 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -72.311 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: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -809.170149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.170149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.170149 (E_RNA) where: Base-Base interactions energy: -561.282 where: short stacking energy: -237.809 Base-Backbone interact. energy: -1.005 local terms energy: -246.883826 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -62.113 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -781.412850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.412850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.412850 (E_RNA) where: Base-Base interactions energy: -553.171 where: short stacking energy: -238.326 Base-Backbone interact. energy: -0.240 local terms energy: -228.001533 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -69.555 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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -778.394910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.394910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.394910 (E_RNA) where: Base-Base interactions energy: -532.621 where: short stacking energy: -216.007 Base-Backbone interact. energy: -1.854 local terms energy: -243.920083 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -58.359 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -698.688711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.688711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.688711 (E_RNA) where: Base-Base interactions energy: -472.356 where: short stacking energy: -192.024 Base-Backbone interact. energy: -1.113 local terms energy: -225.219238 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -50.242 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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -607.181240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181240 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.498 local terms energy: -192.685072 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -485.509858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.509858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.509858 (E_RNA) where: Base-Base interactions energy: -309.774 where: short stacking energy: -133.534 Base-Backbone interact. energy: 0.008 local terms energy: -175.744518 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -35.388 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: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -437.453084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.453084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.453084 (E_RNA) where: Base-Base interactions energy: -265.503 where: short stacking energy: -124.992 Base-Backbone interact. energy: 1.492 local terms energy: -173.441610 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -22.362 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: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -316.064873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.064873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.064873 (E_RNA) where: Base-Base interactions energy: -192.871 where: short stacking energy: -108.236 Base-Backbone interact. energy: -0.602 local terms energy: -122.591965 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -212.880944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.880944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.880944 (E_RNA) where: Base-Base interactions energy: -72.809 where: short stacking energy: -55.353 Base-Backbone interact. energy: -0.808 local terms energy: -139.263833 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: 9.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -844.880347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.880347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.880347 (E_RNA) where: Base-Base interactions energy: -590.543 where: short stacking energy: -258.758 Base-Backbone interact. energy: -2.393 local terms energy: -251.944297 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -73.158 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: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -836.404510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.404510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.404510 (E_RNA) where: Base-Base interactions energy: -580.519 where: short stacking energy: -254.212 Base-Backbone interact. energy: -1.321 local terms energy: -254.564239 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -771.370176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.370176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.370176 (E_RNA) where: Base-Base interactions energy: -529.307 where: short stacking energy: -222.253 Base-Backbone interact. energy: -1.129 local terms energy: -240.934188 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -744.084936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.084936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.084936 (E_RNA) where: Base-Base interactions energy: -511.177 where: short stacking energy: -212.882 Base-Backbone interact. energy: -0.655 local terms energy: -232.253085 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -694.051236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.051236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.051236 (E_RNA) where: Base-Base interactions energy: -475.468 where: short stacking energy: -198.209 Base-Backbone interact. energy: -0.862 local terms energy: -217.720788 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -55.312 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -603.872156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872156 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.122 local terms energy: -182.072526 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -479.307196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.307196 (E_RNA) where: Base-Base interactions energy: -277.829 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.374 local terms energy: -201.103720 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -436.626168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.626168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.626168 (E_RNA) where: Base-Base interactions energy: -250.239 where: short stacking energy: -117.674 Base-Backbone interact. energy: 0.571 local terms energy: -186.958170 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -31.810 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -313.902670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.902670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.902670 (E_RNA) where: Base-Base interactions energy: -162.743 where: short stacking energy: -80.509 Base-Backbone interact. energy: 1.813 local terms energy: -152.972372 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -221.935919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.935919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.935919 (E_RNA) where: Base-Base interactions energy: -78.343 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.404 local terms energy: -143.189244 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: 4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -851.960752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.960752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.960752 (E_RNA) where: Base-Base interactions energy: -582.965 where: short stacking energy: -255.047 Base-Backbone interact. energy: -0.799 local terms energy: -268.197073 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -74.353 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -809.501352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.501352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.501352 (E_RNA) where: Base-Base interactions energy: -559.137 where: short stacking energy: -249.929 Base-Backbone interact. energy: -0.142 local terms energy: -250.222332 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -819.304137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.304137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.304137 (E_RNA) where: Base-Base interactions energy: -572.367 where: short stacking energy: -243.822 Base-Backbone interact. energy: 0.150 local terms energy: -247.087084 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -62.964 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: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -735.254730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.254730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.254730 (E_RNA) where: Base-Base interactions energy: -499.466 where: short stacking energy: -196.737 Base-Backbone interact. energy: -0.887 local terms energy: -234.901702 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -690.014323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.014323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.014323 (E_RNA) where: Base-Base interactions energy: -475.582 where: short stacking energy: -204.080 Base-Backbone interact. energy: -0.912 local terms energy: -213.519544 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -618.547975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.547975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.547975 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -181.396 Base-Backbone interact. energy: -0.918 local terms energy: -213.514007 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -478.449153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.449153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.449153 (E_RNA) where: Base-Base interactions energy: -290.222 where: short stacking energy: -148.365 Base-Backbone interact. energy: -1.653 local terms energy: -186.574384 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -445.099880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.099880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.099880 (E_RNA) where: Base-Base interactions energy: -280.185 where: short stacking energy: -135.678 Base-Backbone interact. energy: 1.380 local terms energy: -166.295083 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -22.899 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: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -352.956017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.956017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.956017 (E_RNA) where: Base-Base interactions energy: -209.620 where: short stacking energy: -117.191 Base-Backbone interact. energy: 2.017 local terms energy: -145.352522 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -218.161789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.161789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.161789 (E_RNA) where: Base-Base interactions energy: -84.208 where: short stacking energy: -63.410 Base-Backbone interact. energy: 0.671 local terms energy: -134.625785 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -849.220561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.220561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.220561 (E_RNA) where: Base-Base interactions energy: -583.832 where: short stacking energy: -251.638 Base-Backbone interact. energy: -0.411 local terms energy: -264.978030 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -807.644814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.644814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.644814 (E_RNA) where: Base-Base interactions energy: -556.841 where: short stacking energy: -231.828 Base-Backbone interact. energy: -0.753 local terms energy: -250.050790 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -68.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -815.061877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.061877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.061877 (E_RNA) where: Base-Base interactions energy: -555.582 where: short stacking energy: -235.178 Base-Backbone interact. energy: -0.663 local terms energy: -258.816901 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -65.456 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: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -721.556453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.556453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.556453 (E_RNA) where: Base-Base interactions energy: -511.637 where: short stacking energy: -204.822 Base-Backbone interact. energy: 2.408 local terms energy: -212.327484 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -636.627183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.627183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.627183 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -173.369 Base-Backbone interact. energy: -0.236 local terms energy: -194.531147 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -46.388 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -670.644336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.644336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.644336 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -182.241 Base-Backbone interact. energy: -0.607 local terms energy: -233.976945 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -38.267 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: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -497.087745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.087745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.087745 (E_RNA) where: Base-Base interactions energy: -303.892 where: short stacking energy: -148.395 Base-Backbone interact. energy: -1.469 local terms energy: -191.727193 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -40.202 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -457.698146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.698146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.698146 (E_RNA) where: Base-Base interactions energy: -281.916 where: short stacking energy: -120.278 Base-Backbone interact. energy: 0.152 local terms energy: -175.933766 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -26.876 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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -354.993104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.993104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.993104 (E_RNA) where: Base-Base interactions energy: -193.221 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.993 local terms energy: -160.779190 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -229.339704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.339704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.339704 (E_RNA) where: Base-Base interactions energy: -81.423 where: short stacking energy: -69.336 Base-Backbone interact. energy: 4.585 local terms energy: -152.502280 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -837.718471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.718471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.718471 (E_RNA) where: Base-Base interactions energy: -580.327 where: short stacking energy: -261.715 Base-Backbone interact. energy: -0.790 local terms energy: -256.601060 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -70.893 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: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -818.820949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.820949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.820949 (E_RNA) where: Base-Base interactions energy: -560.246 where: short stacking energy: -237.176 Base-Backbone interact. energy: -0.682 local terms energy: -257.892615 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -72.216 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -809.582745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.582745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.582745 (E_RNA) where: Base-Base interactions energy: -560.203 where: short stacking energy: -233.418 Base-Backbone interact. energy: -0.783 local terms energy: -248.596532 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -25.989 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -736.880203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.880203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.880203 (E_RNA) where: Base-Base interactions energy: -536.789 where: short stacking energy: -211.519 Base-Backbone interact. energy: 0.088 local terms energy: -200.179801 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -56.546 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: 483 Temperature: 1.100000 Total energy: -635.060225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.060225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.060225 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -178.413 Base-Backbone interact. energy: -0.985 local terms energy: -198.933323 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -653.825264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.825264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.825264 (E_RNA) where: Base-Base interactions energy: -455.470 where: short stacking energy: -170.173 Base-Backbone interact. energy: -1.069 local terms energy: -197.286297 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -489.106073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.106073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.106073 (E_RNA) where: Base-Base interactions energy: -299.813 where: short stacking energy: -159.897 Base-Backbone interact. energy: 0.105 local terms energy: -189.397417 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -416.766320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.766320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.766320 (E_RNA) where: Base-Base interactions energy: -270.042 where: short stacking energy: -122.498 Base-Backbone interact. energy: -1.196 local terms energy: -145.529278 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -365.797141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.797141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.797141 (E_RNA) where: Base-Base interactions energy: -180.683 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.535 local terms energy: -184.579396 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -19.893 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: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -197.976767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.976767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.976767 (E_RNA) where: Base-Base interactions energy: -49.316 where: short stacking energy: -45.839 Base-Backbone interact. energy: -2.137 local terms energy: -146.524572 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: 0.359 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: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -832.184292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.184292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.184292 (E_RNA) where: Base-Base interactions energy: -569.202 where: short stacking energy: -248.698 Base-Backbone interact. energy: -1.121 local terms energy: -261.861546 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -40.879 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -800.712414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.712414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.712414 (E_RNA) where: Base-Base interactions energy: -541.764 where: short stacking energy: -235.086 Base-Backbone interact. energy: -0.263 local terms energy: -258.685119 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -76.288 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: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -803.805414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.805414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.805414 (E_RNA) where: Base-Base interactions energy: -556.952 where: short stacking energy: -242.586 Base-Backbone interact. energy: 0.416 local terms energy: -247.270092 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -743.354953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.354953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.354953 (E_RNA) where: Base-Base interactions energy: -522.703 where: short stacking energy: -222.472 Base-Backbone interact. energy: 0.214 local terms energy: -220.865386 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -60.239 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: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -708.853542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.853542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.853542 (E_RNA) where: Base-Base interactions energy: -470.880 where: short stacking energy: -215.148 Base-Backbone interact. energy: -1.322 local terms energy: -236.650911 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -630.624214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.624214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.624214 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -167.510 Base-Backbone interact. energy: -1.414 local terms energy: -209.373208 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -506.120558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.120558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.120558 (E_RNA) where: Base-Base interactions energy: -317.854 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.605 local terms energy: -187.661322 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -419.796051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.796051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.796051 (E_RNA) where: Base-Base interactions energy: -236.714 where: short stacking energy: -121.006 Base-Backbone interact. energy: 0.217 local terms energy: -183.299018 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -344.497911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.497911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.497911 (E_RNA) where: Base-Base interactions energy: -182.956 where: short stacking energy: -103.667 Base-Backbone interact. energy: 1.784 local terms energy: -163.325769 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -11.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -229.959407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.959407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.959407 (E_RNA) where: Base-Base interactions energy: -104.977 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.456 local terms energy: -124.526497 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: 4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -840.484766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.484766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.484766 (E_RNA) where: Base-Base interactions energy: -568.597 where: short stacking energy: -254.038 Base-Backbone interact. energy: -1.556 local terms energy: -270.331543 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -77.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -813.832626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.832626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.832626 (E_RNA) where: Base-Base interactions energy: -550.432 where: short stacking energy: -243.210 Base-Backbone interact. energy: -0.512 local terms energy: -262.888168 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -61.096 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -76.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -801.371160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.371160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.371160 (E_RNA) where: Base-Base interactions energy: -551.206 where: short stacking energy: -236.071 Base-Backbone interact. energy: -0.749 local terms energy: -249.415654 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -738.829229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.829229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.829229 (E_RNA) where: Base-Base interactions energy: -517.677 where: short stacking energy: -204.676 Base-Backbone interact. energy: -0.671 local terms energy: -220.481022 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -733.575127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.575127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.575127 (E_RNA) where: Base-Base interactions energy: -498.502 where: short stacking energy: -212.562 Base-Backbone interact. energy: -1.248 local terms energy: -233.825133 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -636.476215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.476215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.476215 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -183.006 Base-Backbone interact. energy: -2.603 local terms energy: -207.986283 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -507.518512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.518512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.518512 (E_RNA) where: Base-Base interactions energy: -317.424 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.665 local terms energy: -189.429346 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -37.124 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -437.495760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.495760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.495760 (E_RNA) where: Base-Base interactions energy: -273.453 where: short stacking energy: -130.534 Base-Backbone interact. energy: -0.144 local terms energy: -163.898377 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -21.769 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: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -347.037759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.037759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.037759 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -117.956 Base-Backbone interact. energy: 5.243 local terms energy: -154.350455 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -264.628135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.628135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.628135 (E_RNA) where: Base-Base interactions energy: -124.020 where: short stacking energy: -85.329 Base-Backbone interact. energy: -0.468 local terms energy: -140.140509 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -3.586 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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -833.438257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.438257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.438257 (E_RNA) where: Base-Base interactions energy: -568.981 where: short stacking energy: -242.405 Base-Backbone interact. energy: -2.485 local terms energy: -261.972302 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -817.352323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.352323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.352323 (E_RNA) where: Base-Base interactions energy: -564.915 where: short stacking energy: -237.731 Base-Backbone interact. energy: -0.877 local terms energy: -251.560373 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -800.657158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.657158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.657158 (E_RNA) where: Base-Base interactions energy: -558.424 where: short stacking energy: -221.514 Base-Backbone interact. energy: -1.970 local terms energy: -240.262573 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -740.170554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.170554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.170554 (E_RNA) where: Base-Base interactions energy: -505.811 where: short stacking energy: -202.966 Base-Backbone interact. energy: 0.333 local terms energy: -234.692163 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -59.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -714.903422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.903422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.903422 (E_RNA) where: Base-Base interactions energy: -483.038 where: short stacking energy: -216.359 Base-Backbone interact. energy: 0.400 local terms energy: -232.265989 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -67.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -663.158612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.158612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.158612 (E_RNA) where: Base-Base interactions energy: -455.977 where: short stacking energy: -177.983 Base-Backbone interact. energy: -2.369 local terms energy: -204.812681 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -466.239912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.239912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.239912 (E_RNA) where: Base-Base interactions energy: -287.048 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.996 local terms energy: -178.196392 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -16.642 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: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -452.871326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.871326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.871326 (E_RNA) where: Base-Base interactions energy: -251.902 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.331 local terms energy: -200.638320 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -324.074321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.074321 (E_RNA) where: Base-Base interactions energy: -175.345 where: short stacking energy: -99.680 Base-Backbone interact. energy: -1.096 local terms energy: -147.633347 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -11.406 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: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -254.777071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.777071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.777071 (E_RNA) where: Base-Base interactions energy: -105.323 where: short stacking energy: -69.700 Base-Backbone interact. energy: 1.331 local terms energy: -150.784556 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -7.438 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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -824.367010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.367010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.367010 (E_RNA) where: Base-Base interactions energy: -556.147 where: short stacking energy: -237.939 Base-Backbone interact. energy: -1.811 local terms energy: -266.408588 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -832.706817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.706817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.706817 (E_RNA) where: Base-Base interactions energy: -566.418 where: short stacking energy: -251.362 Base-Backbone interact. energy: -2.341 local terms energy: -263.947530 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -69.335 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: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -799.391150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.391150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.391150 (E_RNA) where: Base-Base interactions energy: -567.753 where: short stacking energy: -228.026 Base-Backbone interact. energy: -1.331 local terms energy: -230.306740 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -65.076 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: 487 Temperature: 1.050000 Total energy: -719.172143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.172143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.172143 (E_RNA) where: Base-Base interactions energy: -482.296 where: short stacking energy: -218.074 Base-Backbone interact. energy: -2.485 local terms energy: -234.390665 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -724.793270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.793270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.793270 (E_RNA) where: Base-Base interactions energy: -498.251 where: short stacking energy: -195.295 Base-Backbone interact. energy: -1.734 local terms energy: -224.807738 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -626.513064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.513064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.513064 (E_RNA) where: Base-Base interactions energy: -446.680 where: short stacking energy: -175.466 Base-Backbone interact. energy: -2.372 local terms energy: -177.461909 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -35.227 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: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -510.756219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.756219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756219 (E_RNA) where: Base-Base interactions energy: -328.279 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.678 local terms energy: -181.798770 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -42.542 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: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -450.988890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.988890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.988890 (E_RNA) where: Base-Base interactions energy: -263.471 where: short stacking energy: -138.185 Base-Backbone interact. energy: 0.113 local terms energy: -187.630671 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -315.518209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.518209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.518209 (E_RNA) where: Base-Base interactions energy: -176.726 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.957 local terms energy: -137.834445 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -286.563988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.563988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.563988 (E_RNA) where: Base-Base interactions energy: -135.209 where: short stacking energy: -76.236 Base-Backbone interact. energy: -2.545 local terms energy: -148.810228 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: 1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -848.298854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.298854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.298854 (E_RNA) where: Base-Base interactions energy: -579.829 where: short stacking energy: -247.722 Base-Backbone interact. energy: -3.635 local terms energy: -264.835226 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -74.452 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -810.450088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.450088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.450088 (E_RNA) where: Base-Base interactions energy: -543.322 where: short stacking energy: -248.466 Base-Backbone interact. energy: -0.034 local terms energy: -267.093668 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -77.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -780.609058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.609058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.609058 (E_RNA) where: Base-Base interactions energy: -546.339 where: short stacking energy: -234.663 Base-Backbone interact. energy: -1.132 local terms energy: -233.138596 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -62.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -733.160322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.160322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.160322 (E_RNA) where: Base-Base interactions energy: -496.466 where: short stacking energy: -204.019 Base-Backbone interact. energy: -0.555 local terms energy: -236.139752 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -58.427 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: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -737.960374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.960374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.960374 (E_RNA) where: Base-Base interactions energy: -510.594 where: short stacking energy: -198.114 Base-Backbone interact. energy: -2.235 local terms energy: -225.131404 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -628.252522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.252522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.252522 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -174.008 Base-Backbone interact. energy: -1.493 local terms energy: -186.241126 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -503.713088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.713088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.713088 (E_RNA) where: Base-Base interactions energy: -307.028 where: short stacking energy: -146.332 Base-Backbone interact. energy: 1.830 local terms energy: -198.514582 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -424.027450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.027450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.027450 (E_RNA) where: Base-Base interactions energy: -249.139 where: short stacking energy: -125.150 Base-Backbone interact. energy: -1.550 local terms energy: -173.338391 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -325.025528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.025528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.025528 (E_RNA) where: Base-Base interactions energy: -205.847 where: short stacking energy: -91.134 Base-Backbone interact. energy: -1.107 local terms energy: -118.071838 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -22.273 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: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -279.984088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.984088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.984088 (E_RNA) where: Base-Base interactions energy: -146.760 where: short stacking energy: -84.313 Base-Backbone interact. energy: 0.137 local terms energy: -133.361825 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -841.593145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.593145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.593145 (E_RNA) where: Base-Base interactions energy: -566.477 where: short stacking energy: -254.745 Base-Backbone interact. energy: -0.677 local terms energy: -274.439008 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -78.764 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: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -836.981436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.981436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.981436 (E_RNA) where: Base-Base interactions energy: -567.578 where: short stacking energy: -256.116 Base-Backbone interact. energy: -0.121 local terms energy: -269.282325 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -77.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -772.801086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.801086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.801086 (E_RNA) where: Base-Base interactions energy: -549.626 where: short stacking energy: -217.311 Base-Backbone interact. energy: 0.398 local terms energy: -223.573099 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -764.199023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.199023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.199023 (E_RNA) where: Base-Base interactions energy: -523.472 where: short stacking energy: -204.818 Base-Backbone interact. energy: -2.446 local terms energy: -238.280609 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -38.407 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: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -712.332964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.332964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.332964 (E_RNA) where: Base-Base interactions energy: -480.834 where: short stacking energy: -210.447 Base-Backbone interact. energy: -1.119 local terms energy: -230.379600 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -611.702260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.702260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.702260 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -169.655 Base-Backbone interact. energy: -1.067 local terms energy: -199.567042 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -517.620491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.620491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.620491 (E_RNA) where: Base-Base interactions energy: -328.267 where: short stacking energy: -157.374 Base-Backbone interact. energy: -1.687 local terms energy: -187.667105 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -30.251 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: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -406.048876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.048876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.048876 (E_RNA) where: Base-Base interactions energy: -235.566 where: short stacking energy: -123.317 Base-Backbone interact. energy: -1.826 local terms energy: -168.657161 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -21.887 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: 489 Temperature: 1.300000 Total energy: -312.571268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.571268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.571268 (E_RNA) where: Base-Base interactions energy: -168.004 where: short stacking energy: -90.959 Base-Backbone interact. energy: -1.723 local terms energy: -142.844153 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -262.528713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.528713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.528713 (E_RNA) where: Base-Base interactions energy: -130.670 where: short stacking energy: -67.315 Base-Backbone interact. energy: 1.127 local terms energy: -132.984979 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: 8.592 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -823.770328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.770328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.770328 (E_RNA) where: Base-Base interactions energy: -563.029 where: short stacking energy: -246.532 Base-Backbone interact. energy: -0.411 local terms energy: -260.330959 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -70.909 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -820.718543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.718543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.718543 (E_RNA) where: Base-Base interactions energy: -563.168 where: short stacking energy: -250.960 Base-Backbone interact. energy: -0.653 local terms energy: -256.897289 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -782.380631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.380631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.380631 (E_RNA) where: Base-Base interactions energy: -540.305 where: short stacking energy: -198.333 Base-Backbone interact. energy: -1.036 local terms energy: -241.038747 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -64.378 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: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -751.339977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.339977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.339977 (E_RNA) where: Base-Base interactions energy: -538.510 where: short stacking energy: -203.957 Base-Backbone interact. energy: 0.886 local terms energy: -213.715581 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -709.985259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.985259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.985259 (E_RNA) where: Base-Base interactions energy: -479.048 where: short stacking energy: -213.468 Base-Backbone interact. energy: 0.025 local terms energy: -230.961945 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -59.627 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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -583.568202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.568202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.568202 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -160.551 Base-Backbone interact. energy: 0.837 local terms energy: -196.710239 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -498.166783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.166783 (E_RNA) where: Base-Base interactions energy: -313.429 where: short stacking energy: -146.845 Base-Backbone interact. energy: -1.746 local terms energy: -182.991630 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -442.458491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.458491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.458491 (E_RNA) where: Base-Base interactions energy: -280.346 where: short stacking energy: -129.806 Base-Backbone interact. energy: 0.232 local terms energy: -162.344851 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -238.534347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.534347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.534347 (E_RNA) where: Base-Base interactions energy: -100.051 where: short stacking energy: -90.827 Base-Backbone interact. energy: 1.236 local terms energy: -139.718895 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -338.903532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.903532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.903532 (E_RNA) where: Base-Base interactions energy: -192.531 where: short stacking energy: -91.062 Base-Backbone interact. energy: 3.432 local terms energy: -149.803892 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -837.077985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.077985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.077985 (E_RNA) where: Base-Base interactions energy: -565.309 where: short stacking energy: -251.921 Base-Backbone interact. energy: -1.356 local terms energy: -270.413524 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -816.406559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.406559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.406559 (E_RNA) where: Base-Base interactions energy: -567.345 where: short stacking energy: -246.505 Base-Backbone interact. energy: -0.837 local terms energy: -248.224987 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -64.321 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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -812.010517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.010517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.010517 (E_RNA) where: Base-Base interactions energy: -546.533 where: short stacking energy: -226.238 Base-Backbone interact. energy: -0.488 local terms energy: -264.989809 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -71.665 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: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -718.339922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.339922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.339922 (E_RNA) where: Base-Base interactions energy: -473.352 where: short stacking energy: -216.875 Base-Backbone interact. energy: -0.738 local terms energy: -244.249929 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -66.654 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: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -705.843925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.843925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.843925 (E_RNA) where: Base-Base interactions energy: -495.405 where: short stacking energy: -183.315 Base-Backbone interact. energy: 1.404 local terms energy: -211.843293 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -52.873 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: 491 Temperature: 1.150000 Total energy: -570.431956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.431956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.431956 (E_RNA) where: Base-Base interactions energy: -358.087 where: short stacking energy: -173.631 Base-Backbone interact. energy: 2.667 local terms energy: -215.012723 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -41.362 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -510.287096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.287096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.287096 (E_RNA) where: Base-Base interactions energy: -319.472 where: short stacking energy: -139.864 Base-Backbone interact. energy: -0.370 local terms energy: -190.445385 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -431.330408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.330408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.330408 (E_RNA) where: Base-Base interactions energy: -238.925 where: short stacking energy: -118.166 Base-Backbone interact. energy: 1.677 local terms energy: -194.082798 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -250.238497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.238497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.238497 (E_RNA) where: Base-Base interactions energy: -100.445 where: short stacking energy: -56.639 Base-Backbone interact. energy: 0.669 local terms energy: -150.462280 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: 4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -344.129815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.129815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.129815 (E_RNA) where: Base-Base interactions energy: -194.705 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.908 local terms energy: -148.516434 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -813.905416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.905416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.905416 (E_RNA) where: Base-Base interactions energy: -581.113 where: short stacking energy: -244.122 Base-Backbone interact. energy: 0.980 local terms energy: -233.773175 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -61.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -820.412982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.412982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.412982 (E_RNA) where: Base-Base interactions energy: -560.422 where: short stacking energy: -240.825 Base-Backbone interact. energy: -0.739 local terms energy: -259.252613 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -77.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -805.162744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.162744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.162744 (E_RNA) where: Base-Base interactions energy: -549.499 where: short stacking energy: -232.051 Base-Backbone interact. energy: -1.383 local terms energy: -254.281183 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -69.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -720.643844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.643844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.643844 (E_RNA) where: Base-Base interactions energy: -493.317 where: short stacking energy: -196.489 Base-Backbone interact. energy: -0.226 local terms energy: -227.100688 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -717.784234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.784234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.784234 (E_RNA) where: Base-Base interactions energy: -506.498 where: short stacking energy: -192.077 Base-Backbone interact. energy: -0.931 local terms energy: -210.355882 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -578.382800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382800 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -175.079 Base-Backbone interact. energy: 1.602 local terms energy: -197.141394 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -543.965889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965889 (E_RNA) where: Base-Base interactions energy: -348.823 where: short stacking energy: -164.949 Base-Backbone interact. energy: -1.064 local terms energy: -194.078030 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.324 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: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -426.714455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.714455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.714455 (E_RNA) where: Base-Base interactions energy: -245.335 where: short stacking energy: -130.623 Base-Backbone interact. energy: -1.622 local terms energy: -179.757705 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -351.758629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.758629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.758629 (E_RNA) where: Base-Base interactions energy: -187.249 where: short stacking energy: -115.646 Base-Backbone interact. energy: -1.590 local terms energy: -162.919814 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -18.766 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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -225.896531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.896531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.896531 (E_RNA) where: Base-Base interactions energy: -91.804 where: short stacking energy: -56.582 Base-Backbone interact. energy: 1.850 local terms energy: -135.942309 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -7.490 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) out arg RESULTS//1/NP2-eca02c1e_01 DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -812.700437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.700437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.700437 (E_RNA) where: Base-Base interactions energy: -568.991 where: short stacking energy: -240.809 Base-Backbone interact. energy: -0.885 local terms energy: -242.824563 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -818.015059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.015059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.015059 (E_RNA) where: Base-Base interactions energy: -552.190 where: short stacking energy: -230.468 Base-Backbone interact. energy: 1.645 local terms energy: -267.469889 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -69.989 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: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -797.493744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.493744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.493744 (E_RNA) where: Base-Base interactions energy: -561.661 where: short stacking energy: -234.714 Base-Backbone interact. energy: -0.493 local terms energy: -235.339573 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -62.360 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -735.692270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.692270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.692270 (E_RNA) where: Base-Base interactions energy: -502.763 where: short stacking energy: -221.731 Base-Backbone interact. energy: -0.654 local terms energy: -232.275242 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -719.746852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.746852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.746852 (E_RNA) where: Base-Base interactions energy: -476.730 where: short stacking energy: -197.654 Base-Backbone interact. energy: -1.707 local terms energy: -241.310152 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -530.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.219589 (E_RNA) where: Base-Base interactions energy: -344.287 where: short stacking energy: -159.121 Base-Backbone interact. energy: 0.842 local terms energy: -186.774637 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -38.840 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: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -534.711717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.711717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.711717 (E_RNA) where: Base-Base interactions energy: -344.629 where: short stacking energy: -140.172 Base-Backbone interact. energy: 3.195 local terms energy: -193.278085 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -28.810 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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -420.308901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.308901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.308901 (E_RNA) where: Base-Base interactions energy: -249.711 where: short stacking energy: -102.581 Base-Backbone interact. energy: 0.544 local terms energy: -171.142101 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -383.253615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.253615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.253615 (E_RNA) where: Base-Base interactions energy: -224.826 where: short stacking energy: -103.852 Base-Backbone interact. energy: 0.384 local terms energy: -158.811192 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -198.359974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.359974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.359974 (E_RNA) where: Base-Base interactions energy: -79.774 where: short stacking energy: -57.880 Base-Backbone interact. energy: -2.742 local terms energy: -115.844017 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: 8.268 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -832.543863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.543863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.543863 (E_RNA) where: Base-Base interactions energy: -577.866 where: short stacking energy: -255.731 Base-Backbone interact. energy: -0.433 local terms energy: -254.244959 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -794.207854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.207854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.207854 (E_RNA) where: Base-Base interactions energy: -544.824 where: short stacking energy: -238.269 Base-Backbone interact. energy: -0.635 local terms energy: -248.749040 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -791.053452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.053452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.053452 (E_RNA) where: Base-Base interactions energy: -552.959 where: short stacking energy: -238.142 Base-Backbone interact. energy: -1.474 local terms energy: -236.620042 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -714.652464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.652464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.652464 (E_RNA) where: Base-Base interactions energy: -486.180 where: short stacking energy: -212.030 Base-Backbone interact. energy: -1.223 local terms energy: -227.249960 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -31.213 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -689.478895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.478895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.478895 (E_RNA) where: Base-Base interactions energy: -480.468 where: short stacking energy: -194.162 Base-Backbone interact. energy: -0.644 local terms energy: -208.366896 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -49.386 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: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -587.289282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.289282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.289282 (E_RNA) where: Base-Base interactions energy: -374.990 where: short stacking energy: -168.572 Base-Backbone interact. energy: -1.687 local terms energy: -210.611838 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -569.219128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.219128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219128 (E_RNA) where: Base-Base interactions energy: -369.994 where: short stacking energy: -175.950 Base-Backbone interact. energy: 1.229 local terms energy: -200.454438 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -419.609777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.609777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.609777 (E_RNA) where: Base-Base interactions energy: -236.124 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.794 local terms energy: -182.691788 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -21.326 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: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -388.585992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.585992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.585992 (E_RNA) where: Base-Base interactions energy: -208.989 where: short stacking energy: -111.128 Base-Backbone interact. energy: -0.720 local terms energy: -178.876903 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -222.522894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.522894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.522894 (E_RNA) where: Base-Base interactions energy: -95.557 where: short stacking energy: -63.884 Base-Backbone interact. energy: -0.595 local terms energy: -126.371118 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: 2.552 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)